Large-sized single crystal of imidazole was successfully grown for the first time by cost-effective modified Czochralski technique for lower melting point materials. Its monoclinic crystal system and cell parameters a = 7.7251 Å, b = 5.4450 Å, c = 9.2599 Å, and β = 110.556° were determined through single crystal and powder XRD analysis. Hisrshfeld surface analysis and 2D fingerprint plot of imidazole revealed that H···H, C···H/H···C and H···N/N···H has 49.7 %, 18.7 % and 28.9 % of overall intermolecular interactions present in the crystal. Direct band gap nature, high transmittance and lower absorption cutoff at 236 nm was found in UV–Vis spectroscopy. Thermal studies of the crystal were carried out using TGA and DSC analysis and sharp endothermic peak showed high crystallinity and thermal stability up to its melting point. Fundamental functional groups of the crystals were identified by FTIR technique. Mechanical strength of imidazole single crystal was analyzed by Vickers microhardness at different loads, and it was observed that after 20 g load crystals showed indentation size effect.