Molecule SMILES: CC12CC(C1)C(O)C2
Rotational constants A, B, C (GHz): 3.81369, 1.73706, 1.56845
Dipole moment mu (Debye): 1.3408
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 912.6234
Zero-point vibrational energy (Hartree): 0.178438
Internal energy at 0 K (Hartree): -349.001471
Internal energy at 298.15 K (Hartree): -348.994
Enthalpy at 298.15 K (Hartree): -348.993056
Free energy at 298.15 K (Hartree): -349.03253
Heat capacity at 298.15 K (cal/mol K): 30.381
Atomization energy at 0 K (kcal/mol): -1886.425085908
Atomization energy at 298.15 K (kcal/mol): -1899.5124136121
Atomization enthalpy at 298.15 K (kcal/mol): -1910.774945144
Atomization free energy at 298.15 K (kcal/mol): -1752.4161463951