Molecule SMILES: CC12CC(CC(O)C1)O2
Rotational constants A, B, C (GHz): 2.67158, 1.56938, 1.29792
Dipole moment mu (Debye): 1.5043
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1072.6022
Zero-point vibrational energy (Hartree): 0.183591
Internal energy at 0 K (Hartree): -424.227863
Internal energy at 298.15 K (Hartree): -424.219657
Enthalpy at 298.15 K (Hartree): -424.218713
Free energy at 298.15 K (Hartree): -424.259937
Heat capacity at 298.15 K (cal/mol K): 33.4
Atomization energy at 0 K (kcal/mol): -1987.9641997251
Atomization energy at 298.15 K (kcal/mol): -2001.4788610581
Atomization enthalpy at 298.15 K (kcal/mol): -2013.333761086
Atomization free energy at 298.15 K (kcal/mol): -1845.2090397701