Molecule SMILES: CN(C=O)c1ncon1
Rotational constants A, B, C (GHz): 4.37886, 1.13036, 0.90353
Dipole moment mu (Debye): 2.4915
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1186.1217
Zero-point vibrational energy (Hartree): 0.101758
Internal energy at 0 K (Hartree): -470.02734
Internal energy at 298.15 K (Hartree): -470.019525
Enthalpy at 298.15 K (Hartree): -470.018581
Free energy at 298.15 K (Hartree): -470.060335
Heat capacity at 298.15 K (cal/mol K): 27.325
Atomization energy at 0 K (kcal/mol): -1417.006938314
Atomization energy at 298.15 K (kcal/mol): -1424.545203931
Atomization enthalpy at 298.15 K (kcal/mol): -1432.249131924
Atomization free energy at 298.15 K (kcal/mol): -1320.703759593