Molecule SMILES: OCC1C(=O)C=CC1=O
Rotational constants A, B, C (GHz): 2.37231, 1.62512, 1.00238
Dipole moment mu (Debye): 3.3234
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.1049
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 1105.6333
Zero-point vibrational energy (Hartree): 0.112679
Internal energy at 0 K (Hartree): -457.807838
Internal energy at 298.15 K (Hartree): -457.79991
Enthalpy at 298.15 K (Hartree): -457.798966
Free energy at 298.15 K (Hartree): -457.840801
Heat capacity at 298.15 K (cal/mol K): 29.112
Atomization energy at 0 K (kcal/mol): -1588.7467389791
Atomization energy at 298.15 K (kcal/mol): -1597.1039038411
Atomization enthalpy at 298.15 K (kcal/mol): -1605.4008278391
Atomization free energy at 298.15 K (kcal/mol): -1486.406296169