In this work, 2-[(4-nitro-benzoyl)-hydrazone]-propionic acid (C10H9O5N3), a Schiff base compound was synthesized and structurally characterized. The low-temperature heat capacities of C10H9O5N3 were measured with a small sample precision automated adiabatic calorimeter from 78 to 400 K. The curve of experimental heat capacity versus reduced temperature of C10H9O5N3 has been fitted with a polynomial equation by the least-squares method, the fitting result showes that the structure of C10H9O5N3 is stable in the whole temperature region. The smoothed heat capacities and thermodynamic functions of the title compound were calculated by the polynomial equations with an interval of 5 K. The constant-volume combustion energy for C10H9O5N3 was determined by an RBC-II precision rotating bomb combustion calorimeter. According to one designed thermochemical cycle, and combined with some other auxiliary thermodynamic data, the standard molar enthalpy of formation of the C10H9O5N3 was calculated, and ΔfHm° (C10H9O5N3, s) = -(667.31 ± 11.02) kJ·mol−1. In addition, optimized structure, frontier molecular orbitals, and molecular electrostatic potential of C10H9O5N3 were analyzed by using B3LYP calculation with 6-31G (d,p) basis set.