Molecule SMILES: O=CC12CC(O1)C=C2
Rotational constants A, B, C (GHz): 4.68631, 1.81352, 1.66299
Dipole moment mu (Debye): 4.13
Isotropic polarizability alpha (Bohr^3): 62.14
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 787.6541
Zero-point vibrational energy (Hartree): 0.106542
Internal energy at 0 K (Hartree): -382.488393
Internal energy at 298.15 K (Hartree): -382.482004
Enthalpy at 298.15 K (Hartree): -382.481059
Free energy at 298.15 K (Hartree): -382.519026
Heat capacity at 298.15 K (cal/mol K): 24.561
Atomization energy at 0 K (kcal/mol): -1428.816030185
Atomization energy at 298.15 K (kcal/mol): -1437.2503786541
Atomization enthalpy at 298.15 K (kcal/mol): -1444.954306647
Atomization free energy at 298.15 K (kcal/mol): -1334.396633482