Molecule SMILES: CC12CC1C(O)(CO)C2
Rotational constants A, B, C (GHz): 3.341, 1.10498, 1.03255
Dipole moment mu (Debye): 1.9716
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1266.7064
Zero-point vibrational energy (Hartree): 0.180996
Internal energy at 0 K (Hartree): -424.196569
Internal energy at 298.15 K (Hartree): -424.187147
Enthalpy at 298.15 K (Hartree): -424.186203
Free energy at 298.15 K (Hartree): -424.230186
Heat capacity at 298.15 K (cal/mol K): 36.594
Atomization energy at 0 K (kcal/mol): -1968.3269330791
Atomization energy at 298.15 K (kcal/mol): -1981.078543468
Atomization enthalpy at 298.15 K (kcal/mol): -1992.933443496
Atomization free energy at 298.15 K (kcal/mol): -1826.5400195111