Molecule SMILES: C1C=C(CC1=O)C=O
Rotational constants A, B, C (GHz): 5.00139, 1.34964, 1.07683
Dipole moment mu (Debye): 3.3768
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1016.5036
Zero-point vibrational energy (Hartree): 0.106166
Internal energy at 0 K (Hartree): -382.587232
Internal energy at 298.15 K (Hartree): -382.58005
Enthalpy at 298.15 K (Hartree): -382.579106
Free energy at 298.15 K (Hartree): -382.619259
Heat capacity at 298.15 K (cal/mol K): 25.886
Atomization energy at 0 K (kcal/mol): -1490.838392236
Atomization energy at 298.15 K (kcal/mol): -1498.775126068
Atomization enthalpy at 298.15 K (kcal/mol): -1506.47968157
Atomization free energy at 298.15 K (kcal/mol): -1397.293743079