Molecule SMILES: CC1C(=O)C=CC1=O
Rotational constants A, B, C (GHz): 3.27256, 2.11154, 1.35398
Dipole moment mu (Debye): 1.4711
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0944
HOMO-LUMO gap (Hartree): 0.1542
Electronic spatial extent r2 (Bohr^2): 860.1542
Zero-point vibrational energy (Hartree): 0.106972
Internal energy at 0 K (Hartree): -382.596084
Internal energy at 298.15 K (Hartree): -382.588853
Enthalpy at 298.15 K (Hartree): -382.587909
Free energy at 298.15 K (Hartree): -382.627895
Heat capacity at 298.15 K (cal/mol K): 26.177
Atomization energy at 0 K (kcal/mol): -1496.3931019041
Atomization energy at 298.15 K (kcal/mol): -1504.299087795
Atomization enthalpy at 298.15 K (kcal/mol): -1512.003643297
Atomization free energy at 298.15 K (kcal/mol): -1402.712910803