Molecule SMILES: OC1CC(NC=O)C1=O
Rotational constants A, B, C (GHz): 3.9866, 0.91298, 0.80086
Dipole moment mu (Debye): 1.7875
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1374.3718
Zero-point vibrational energy (Hartree): 0.122802
Internal energy at 0 K (Hartree): -475.043579
Internal energy at 298.15 K (Hartree): -475.034509
Enthalpy at 298.15 K (Hartree): -475.033565
Free energy at 298.15 K (Hartree): -475.078555
Heat capacity at 298.15 K (cal/mol K): 31.806
Atomization energy at 0 K (kcal/mol): -1587.7295468901
Atomization energy at 298.15 K (kcal/mol): -1596.2580217091
Atomization enthalpy at 298.15 K (kcal/mol): -1605.1479417121
Atomization free energy at 298.15 K (kcal/mol): -1479.658691892