Molecule SMILES: C1CC12CC(C2)(CO)O
Rotational constants A, B, C (GHz): 3.16897, 1.08174, 0.96843
Dipole moment mu (Debye): 2.2983
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1302.0738
Zero-point vibrational energy (Hartree): 0.181316
Internal energy at 0 K (Hartree): -424.197387
Internal energy at 298.15 K (Hartree): -424.188159
Enthalpy at 298.15 K (Hartree): -424.187214
Free energy at 298.15 K (Hartree): -424.23111
Heat capacity at 298.15 K (cal/mol K): 36.069
Atomization energy at 0 K (kcal/mol): -1968.840235441
Atomization energy at 298.15 K (kcal/mol): -1981.713582576
Atomization enthalpy at 298.15 K (kcal/mol): -1993.567855095
Atomization free energy at 298.15 K (kcal/mol): -1827.119837827