Molecule SMILES: OCC(=O)N1CC1C=O
Rotational constants A, B, C (GHz): 2.97876, 1.17563, 1.0362
Dipole moment mu (Debye): 4.8339
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1179.2572
Zero-point vibrational energy (Hartree): 0.121797
Internal energy at 0 K (Hartree): -475.018445
Internal energy at 298.15 K (Hartree): -475.00936
Enthalpy at 298.15 K (Hartree): -475.008416
Free energy at 298.15 K (Hartree): -475.053096
Heat capacity at 298.15 K (cal/mol K): 31.618
Atomization energy at 0 K (kcal/mol): -1571.957735684
Atomization energy at 298.15 K (kcal/mol): -1580.476797868
Atomization enthalpy at 298.15 K (kcal/mol): -1589.366717871
Atomization free energy at 298.15 K (kcal/mol): -1463.682940261