Molecule SMILES: CC1C2CC(C3CO3)C12
Rotational constants A, B, C (GHz): 2.86928, 1.34954, 1.13568
Dipole moment mu (Debye): 1.8298
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1166.1207
Zero-point vibrational energy (Hartree): 0.182847
Internal energy at 0 K (Hartree): -387.034214
Internal energy at 298.15 K (Hartree): -387.025738
Enthalpy at 298.15 K (Hartree): -387.024794
Free energy at 298.15 K (Hartree): -387.067391
Heat capacity at 298.15 K (cal/mol K): 32.819
Atomization energy at 0 K (kcal/mol): -2003.1235621471
Atomization energy at 298.15 K (kcal/mol): -2016.4694235591
Atomization enthalpy at 298.15 K (kcal/mol): -2028.324323587
Atomization free energy at 298.15 K (kcal/mol): -1861.3165682911