Molecule SMILES: CC12CC(CC1(C)O)O2
Rotational constants A, B, C (GHz): 2.20125, 1.83262, 1.53537
Dipole moment mu (Debye): 2.7177
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1012.9882
Zero-point vibrational energy (Hartree): 0.181305
Internal energy at 0 K (Hartree): -424.215731
Internal energy at 298.15 K (Hartree): -424.206886
Enthalpy at 298.15 K (Hartree): -424.205942
Free energy at 298.15 K (Hartree): -424.248226
Heat capacity at 298.15 K (cal/mol K): 35.443
Atomization energy at 0 K (kcal/mol): -1980.3512605371
Atomization energy at 298.15 K (kcal/mol): -1993.4649436191
Atomization enthalpy at 298.15 K (kcal/mol): -2005.319843647
Atomization free energy at 298.15 K (kcal/mol): -1837.8602818711