Molecule SMILES: CC1C(=O)C2NC12CO
Rotational constants A, B, C (GHz): 2.8493, 1.25435, 1.04464
Dipole moment mu (Debye): 3.1762
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1178.9005
Zero-point vibrational energy (Hartree): 0.146277
Internal energy at 0 K (Hartree): -439.050277
Internal energy at 298.15 K (Hartree): -439.041249
Enthalpy at 298.15 K (Hartree): -439.040305
Free energy at 298.15 K (Hartree): -439.084179
Heat capacity at 298.15 K (cal/mol K): 33.263
Atomization energy at 0 K (kcal/mol): -1728.265835021
Atomization energy at 298.15 K (kcal/mol): -1738.598398215
Atomization enthalpy at 298.15 K (kcal/mol): -1748.674310228
Atomization free energy at 298.15 K (kcal/mol): -1606.406097257