Molecule SMILES: CCC12CC(O1)C=C2
Rotational constants A, B, C (GHz): 4.11533, 1.77293, 1.62741
Dipole moment mu (Debye): 1.6035
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 878.082
Zero-point vibrational energy (Hartree): 0.153937
Internal energy at 0 K (Hartree): -347.762674
Internal energy at 298.15 K (Hartree): -347.755503
Enthalpy at 298.15 K (Hartree): -347.754559
Free energy at 298.15 K (Hartree): -347.793902
Heat capacity at 298.15 K (cal/mol K): 28.402
Atomization energy at 0 K (kcal/mol): -1736.9204391491
Atomization energy at 298.15 K (kcal/mol): -1748.418914065
Atomization enthalpy at 298.15 K (kcal/mol): -1758.495453587
Atomization free energy at 298.15 K (kcal/mol): -1616.3885104291