Molecule SMILES: O=CC12CC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.68528, 1.58665, 1.33668
Dipole moment mu (Debye): 3.614
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 978.8046
Zero-point vibrational energy (Hartree): 0.111782
Internal energy at 0 K (Hartree): -420.618664
Internal energy at 298.15 K (Hartree): -420.611196
Enthalpy at 298.15 K (Hartree): -420.610251
Free energy at 298.15 K (Hartree): -420.650914
Heat capacity at 298.15 K (cal/mol K): 28.132
Atomization energy at 0 K (kcal/mol): -1606.7142041761
Atomization energy at 298.15 K (kcal/mol): -1615.3606506871
Atomization enthalpy at 298.15 K (kcal/mol): -1623.656947176
Atomization free energy at 298.15 K (kcal/mol): -1504.182371121