Molecule SMILES: CC1C2CC(O2)C1(C)C
Rotational constants A, B, C (GHz): 2.06522, 1.82985, 1.44907
Dipole moment mu (Debye): 1.5854
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1077.6086
Zero-point vibrational energy (Hartree): 0.205949
Internal energy at 0 K (Hartree): -388.279996
Internal energy at 298.15 K (Hartree): -388.27118
Enthalpy at 298.15 K (Hartree): -388.270236
Free energy at 298.15 K (Hartree): -388.312482
Heat capacity at 298.15 K (cal/mol K): 35.757
Atomization energy at 0 K (kcal/mol): -2157.011359271
Atomization energy at 298.15 K (kcal/mol): -2171.9209731111
Atomization enthalpy at 298.15 K (kcal/mol): -2184.961865149
Atomization free energy at 298.15 K (kcal/mol): -2001.399794924