Molecule SMILES: N=C1OC(=O)NN=C1
Rotational constants A, B, C (GHz): 3.91797, 2.13911, 1.38366
Dipole moment mu (Debye): 1.6055
Isotropic polarizability alpha (Bohr^3): 57.24
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 792.9284
Zero-point vibrational energy (Hartree): 0.073944
Internal energy at 0 K (Hartree): -430.750224
Internal energy at 298.15 K (Hartree): -430.744015
Enthalpy at 298.15 K (Hartree): -430.743071
Free energy at 298.15 K (Hartree): -430.780934
Heat capacity at 298.15 K (cal/mol K): 22.63
Atomization energy at 0 K (kcal/mol): -1147.304825132
Atomization energy at 298.15 K (kcal/mol): -1153.184584462
Atomization enthalpy at 298.15 K (kcal/mol): -1159.110151949
Atomization free energy at 298.15 K (kcal/mol): -1072.065868523