Molecule SMILES: CN1C(CNC1=O)C=O
Rotational constants A, B, C (GHz): 2.76664, 1.3366, 1.01263
Dipole moment mu (Debye): 2.3109
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1159.0239
Zero-point vibrational energy (Hartree): 0.136114
Internal energy at 0 K (Hartree): -455.19797
Internal energy at 298.15 K (Hartree): -455.188981
Enthalpy at 298.15 K (Hartree): -455.188037
Free energy at 298.15 K (Hartree): -455.232725
Heat capacity at 298.15 K (cal/mol K): 31.315
Atomization energy at 0 K (kcal/mol): -1672.340350414
Atomization energy at 298.15 K (kcal/mol): -1681.808206206
Atomization enthalpy at 298.15 K (kcal/mol): -1691.291122214
Atomization free energy at 298.15 K (kcal/mol): -1557.393251794