Molecule SMILES: CC12CC1(C)C(CO)O2
Rotational constants A, B, C (GHz): 2.4154, 1.32012, 1.08139
Dipole moment mu (Debye): 2.7508
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1231.4659
Zero-point vibrational energy (Hartree): 0.18073
Internal energy at 0 K (Hartree): -424.194148
Internal energy at 298.15 K (Hartree): -424.184583
Enthalpy at 298.15 K (Hartree): -424.183639
Free energy at 298.15 K (Hartree): -424.22812
Heat capacity at 298.15 K (cal/mol K): 36.227
Atomization energy at 0 K (kcal/mol): -1966.8077337901
Atomization energy at 298.15 K (kcal/mol): -1979.4696103921
Atomization enthalpy at 298.15 K (kcal/mol): -1991.3245104201
Atomization free energy at 298.15 K (kcal/mol): -1825.2435859171