Molecule SMILES: O=CC12CC(C1)C2=O
Rotational constants A, B, C (GHz): 3.42437, 1.84473, 1.52366
Dipole moment mu (Debye): 3.4776
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 841.2932
Zero-point vibrational energy (Hartree): 0.10665
Internal energy at 0 K (Hartree): -382.511925
Internal energy at 298.15 K (Hartree): -382.505047
Enthalpy at 298.15 K (Hartree): -382.504103
Free energy at 298.15 K (Hartree): -382.543428
Heat capacity at 298.15 K (cal/mol K): 25.126
Atomization energy at 0 K (kcal/mol): -1443.5825719731
Atomization energy at 298.15 K (kcal/mol): -1451.710068541
Atomization enthalpy at 298.15 K (kcal/mol): -1459.414624043
Atomization free energy at 298.15 K (kcal/mol): -1349.7091081