Molecule SMILES: CC12CC1(O)C(CO)O2
Rotational constants A, B, C (GHz): 2.48154, 1.3317, 1.09979
Dipole moment mu (Debye): 2.9563
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1180.4822
Zero-point vibrational energy (Hartree): 0.157039
Internal energy at 0 K (Hartree): -460.116106
Internal energy at 298.15 K (Hartree): -460.106813
Enthalpy at 298.15 K (Hartree): -460.105868
Free energy at 298.15 K (Hartree): -460.14988
Heat capacity at 298.15 K (cal/mol K): 35.064
Atomization energy at 0 K (kcal/mol): -1781.5024435631
Atomization energy at 298.15 K (kcal/mol): -1792.557269616
Atomization enthalpy at 298.15 K (kcal/mol): -1803.225550125
Atomization free energy at 298.15 K (kcal/mol): -1652.928987008