In this research at the first Enalapril drug and its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G* quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness (η), the coefficients of hybrid bonds (π,...