Molecule SMILES: CCC12CC(O)(C1)C=C2
Rotational constants A, B, C (GHz): 3.62637, 1.1581, 1.08606
Dipole moment mu (Debye): 1.3205
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1218.7551
Zero-point vibrational energy (Hartree): 0.181872
Internal energy at 0 K (Hartree): -387.062413
Internal energy at 298.15 K (Hartree): -387.053717
Enthalpy at 298.15 K (Hartree): -387.052773
Free energy at 298.15 K (Hartree): -387.095271
Heat capacity at 298.15 K (cal/mol K): 34.859
Atomization energy at 0 K (kcal/mol): -2020.818688438
Atomization energy at 298.15 K (kcal/mol): -2034.0264978701
Atomization enthalpy at 298.15 K (kcal/mol): -2045.881397898
Atomization free energy at 298.15 K (kcal/mol): -1878.8115192111