Molecule SMILES: OC1CC(=O)C=CC1=O
Rotational constants A, B, C (GHz): 2.89674, 1.42844, 1.10786
Dipole moment mu (Debye): 1.284
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0994
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 1062.5103
Zero-point vibrational energy (Hartree): 0.112587
Internal energy at 0 K (Hartree): -457.805641
Internal energy at 298.15 K (Hartree): -457.797717
Enthalpy at 298.15 K (Hartree): -457.796773
Free energy at 298.15 K (Hartree): -457.838558
Heat capacity at 298.15 K (cal/mol K): 29.334
Atomization energy at 0 K (kcal/mol): -1587.3681017061
Atomization energy at 298.15 K (kcal/mol): -1595.727776604
Atomization enthalpy at 298.15 K (kcal/mol): -1604.024700602
Atomization free energy at 298.15 K (kcal/mol): -1484.998793482