Molecule SMILES: CC12CC1C(O2)C1CC1
Rotational constants A, B, C (GHz): 3.86793, 1.01754, 0.93965
Dipole moment mu (Debye): 1.5491
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1354.9536
Zero-point vibrational energy (Hartree): 0.181774
Internal energy at 0 K (Hartree): -387.042832
Internal energy at 298.15 K (Hartree): -387.034115
Enthalpy at 298.15 K (Hartree): -387.033171
Free energy at 298.15 K (Hartree): -387.076353
Heat capacity at 298.15 K (cal/mol K): 33.772
Atomization energy at 0 K (kcal/mol): -2008.531434709
Atomization energy at 298.15 K (kcal/mol): -2021.7260664521
Atomization enthalpy at 298.15 K (kcal/mol): -2033.58096648
Atomization free energy at 298.15 K (kcal/mol): -1866.940303949