Molecule SMILES: CC12CC(C)(O1)C(O)C2
Rotational constants A, B, C (GHz): 2.59009, 1.59543, 1.25498
Dipole moment mu (Debye): 2.0314
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1097.5055
Zero-point vibrational energy (Hartree): 0.181963
Internal energy at 0 K (Hartree): -424.227676
Internal energy at 298.15 K (Hartree): -424.218988
Enthalpy at 298.15 K (Hartree): -424.218043
Free energy at 298.15 K (Hartree): -424.260167
Heat capacity at 298.15 K (cal/mol K): 34.98
Atomization energy at 0 K (kcal/mol): -1987.846855542
Atomization energy at 298.15 K (kcal/mol): -2001.0590575371
Atomization enthalpy at 298.15 K (kcal/mol): -2012.9133300561
Atomization free energy at 298.15 K (kcal/mol): -1845.3533668401