Molecule SMILES: CC1CC(O)C2C(O)C12
Rotational constants A, B, C (GHz): 2.37163, 1.54081, 1.33255
Dipole moment mu (Debye): 2.2709
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1087.1054
Zero-point vibrational energy (Hartree): 0.183863
Internal energy at 0 K (Hartree): -424.222246
Internal energy at 298.15 K (Hartree): -424.2137
Enthalpy at 298.15 K (Hartree): -424.212756
Free energy at 298.15 K (Hartree): -424.254817
Heat capacity at 298.15 K (cal/mol K): 34.317
Atomization energy at 0 K (kcal/mol): -1984.4394816721
Atomization energy at 298.15 K (kcal/mol): -1997.7407899451
Atomization enthalpy at 298.15 K (kcal/mol): -2009.5956899731
Atomization free energy at 298.15 K (kcal/mol): -1841.99619369