Molecule SMILES: OCC(CCC=O)C=O
Rotational constants A, B, C (GHz): 3.05899, 0.72148, 0.6162
Dipole moment mu (Debye): 4.3317
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1751.6196
Zero-point vibrational energy (Hartree): 0.155221
Internal energy at 0 K (Hartree): -460.173181
Internal energy at 298.15 K (Hartree): -460.162478
Enthalpy at 298.15 K (Hartree): -460.161534
Free energy at 298.15 K (Hartree): -460.210743
Heat capacity at 298.15 K (cal/mol K): 35.845
Atomization energy at 0 K (kcal/mol): -1817.3175197381
Atomization energy at 298.15 K (kcal/mol): -1827.4875581011
Atomization enthalpy at 298.15 K (kcal/mol): -1838.1564661191
Atomization free energy at 298.15 K (kcal/mol): -1691.1210672751