Molecule SMILES: CC1CC2CC(O)C12O
Rotational constants A, B, C (GHz): 1.87821, 1.62744, 1.49503
Dipole moment mu (Debye): 1.5979
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1082.8514
Zero-point vibrational energy (Hartree): 0.18153
Internal energy at 0 K (Hartree): -424.196588
Internal energy at 298.15 K (Hartree): -424.187363
Enthalpy at 298.15 K (Hartree): -424.186419
Free energy at 298.15 K (Hartree): -424.229974
Heat capacity at 298.15 K (cal/mol K): 35.917
Atomization energy at 0 K (kcal/mol): -1968.3388557501
Atomization energy at 298.15 K (kcal/mol): -1981.2140854121
Atomization enthalpy at 298.15 K (kcal/mol): -1993.06898544
Atomization free energy at 298.15 K (kcal/mol): -1826.4069876031