Molecule SMILES: O=CC1=CC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.60273, 1.2328, 0.97794
Dipole moment mu (Debye): 0.8316
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.1011
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 1142.3832
Zero-point vibrational energy (Hartree): 0.112857
Internal energy at 0 K (Hartree): -420.655591
Internal energy at 298.15 K (Hartree): -420.648192
Enthalpy at 298.15 K (Hartree): -420.647248
Free energy at 298.15 K (Hartree): -420.687787
Heat capacity at 298.15 K (cal/mol K): 27.774
Atomization energy at 0 K (kcal/mol): -1629.8862290191
Atomization energy at 298.15 K (kcal/mol): -1638.575973651
Atomization enthalpy at 298.15 K (kcal/mol): -1646.872897649
Atomization free energy at 298.15 K (kcal/mol): -1527.320510478