Molecule SMILES: CC12CC1(O)C(O)CC2
Rotational constants A, B, C (GHz): 2.17278, 1.72624, 1.32924
Dipole moment mu (Debye): 2.2919
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1077.4708
Zero-point vibrational energy (Hartree): 0.18228
Internal energy at 0 K (Hartree): -424.231879
Internal energy at 298.15 K (Hartree): -424.222849
Enthalpy at 298.15 K (Hartree): -424.221905
Free energy at 298.15 K (Hartree): -424.264767
Heat capacity at 298.15 K (cal/mol K): 35.804
Atomization energy at 0 K (kcal/mol): -1990.4842758691
Atomization energy at 298.15 K (kcal/mol): -2003.481869786
Atomization enthalpy at 298.15 K (kcal/mol): -2015.336769814
Atomization free energy at 298.15 K (kcal/mol): -1848.23990824