Molecule SMILES: O=CC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.74265, 2.08374, 2.02612
Dipole moment mu (Debye): 2.74
Isotropic polarizability alpha (Bohr^3): 62.46
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 691.0499
Zero-point vibrational energy (Hartree): 0.125734
Internal energy at 0 K (Hartree): -308.475489
Internal energy at 298.15 K (Hartree): -308.469386
Enthalpy at 298.15 K (Hartree): -308.468442
Free energy at 298.15 K (Hartree): -308.505736
Heat capacity at 298.15 K (cal/mol K): 22.871
Atomization energy at 0 K (kcal/mol): -1460.899937846
Atomization energy at 298.15 K (kcal/mol): -1470.402306633
Atomization enthalpy at 298.15 K (kcal/mol): -1478.700485649
Atomization free energy at 298.15 K (kcal/mol): -1362.250502974