Molecule SMILES: OC(CCC=O)C=O
Rotational constants A, B, C (GHz): 6.54135, 0.78962, 0.7433
Dipole moment mu (Debye): 1.7895
Isotropic polarizability alpha (Bohr^3): 63.64
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1435.6314
Zero-point vibrational energy (Hartree): 0.127094
Internal energy at 0 K (Hartree): -420.892555
Internal energy at 298.15 K (Hartree): -420.883599
Enthalpy at 298.15 K (Hartree): -420.882655
Free energy at 298.15 K (Hartree): -420.927421
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1545.4128499661
Atomization energy at 298.15 K (kcal/mol): -1554.012860811
Atomization enthalpy at 298.15 K (kcal/mol): -1562.903408323
Atomization free energy at 298.15 K (kcal/mol): -1440.0227134161