Molecule SMILES: OCCC(O)CCC=O
Rotational constants A, B, C (GHz): 5.31438, 0.50532, 0.47895
Dipole moment mu (Debye): 3.2891
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 2217.5368
Zero-point vibrational energy (Hartree): 0.178923
Internal energy at 0 K (Hartree): -461.36486
Internal energy at 298.15 K (Hartree): -461.353701
Enthalpy at 298.15 K (Hartree): -461.352757
Free energy at 298.15 K (Hartree): -461.40272
Heat capacity at 298.15 K (cal/mol K): 38.337
Atomization energy at 0 K (kcal/mol): -1937.2551974351
Atomization energy at 298.15 K (kcal/mol): -1948.916197182
Atomization enthalpy at 298.15 K (kcal/mol): -1960.77109721
Atomization free energy at 298.15 K (kcal/mol): -1797.874780882