Molecule SMILES: OCC1(O)CC1C=O
Rotational constants A, B, C (GHz): 3.74889, 1.24598, 1.12079
Dipole moment mu (Debye): 3.8621
Isotropic polarizability alpha (Bohr^3): 63.19
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1072.4289
Zero-point vibrational energy (Hartree): 0.127785
Internal energy at 0 K (Hartree): -420.860889
Internal energy at 298.15 K (Hartree): -420.852268
Enthalpy at 298.15 K (Hartree): -420.851324
Free energy at 298.15 K (Hartree): -420.894108
Heat capacity at 298.15 K (cal/mol K): 31.118
Atomization energy at 0 K (kcal/mol): -1525.5421499721
Atomization energy at 298.15 K (kcal/mol): -1534.352376332
Atomization enthalpy at 298.15 K (kcal/mol): -1543.242923844
Atomization free energy at 298.15 K (kcal/mol): -1419.118506099