Molecule SMILES: O=CC12CC3C(O1)C23
Rotational constants A, B, C (GHz): 4.65459, 1.87392, 1.67888
Dipole moment mu (Debye): 2.493
Isotropic polarizability alpha (Bohr^3): 61.1
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 774.5189
Zero-point vibrational energy (Hartree): 0.106263
Internal energy at 0 K (Hartree): -382.47177
Internal energy at 298.15 K (Hartree): -382.465337
Enthalpy at 298.15 K (Hartree): -382.464393
Free energy at 298.15 K (Hartree): -382.502919
Heat capacity at 298.15 K (cal/mol K): 24.199
Atomization energy at 0 K (kcal/mol): -1418.3849480781
Atomization energy at 298.15 K (kcal/mol): -1426.791686151
Atomization enthalpy at 298.15 K (kcal/mol): -1434.496241653
Atomization free energy at 298.15 K (kcal/mol): -1324.2893460191