Molecule SMILES: CC(=O)C1(C)CN1C=O
Rotational constants A, B, C (GHz): 3.14824, 1.09388, 0.93864
Dipole moment mu (Debye): 1.0002
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1270.8898
Zero-point vibrational energy (Hartree): 0.144216
Internal energy at 0 K (Hartree): -439.103136
Internal energy at 298.15 K (Hartree): -439.093322
Enthalpy at 298.15 K (Hartree): -439.092378
Free energy at 298.15 K (Hartree): -439.138387
Heat capacity at 298.15 K (cal/mol K): 34.563
Atomization energy at 0 K (kcal/mol): -1761.4353332521
Atomization energy at 298.15 K (kcal/mol): -1771.2746743721
Atomization enthalpy at 298.15 K (kcal/mol): -1781.350586385
Atomization free energy at 298.15 K (kcal/mol): -1640.4221051291