Molecule SMILES: CC1(NC1CC=O)C=O
Rotational constants A, B, C (GHz): 3.27278, 0.85651, 0.75162
Dipole moment mu (Debye): 3.1588
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1498.5165
Zero-point vibrational energy (Hartree): 0.144516
Internal energy at 0 K (Hartree): -439.082975
Internal energy at 298.15 K (Hartree): -439.073159
Enthalpy at 298.15 K (Hartree): -439.072215
Free energy at 298.15 K (Hartree): -439.118891
Heat capacity at 298.15 K (cal/mol K): 33.936
Atomization energy at 0 K (kcal/mol): -1748.784124303
Atomization energy at 298.15 K (kcal/mol): -1758.622210405
Atomization enthalpy at 298.15 K (kcal/mol): -1768.698122418
Atomization free energy at 298.15 K (kcal/mol): -1628.1881896651