Molecule SMILES: CC12CC(O1)C1(O)CC21
Rotational constants A, B, C (GHz): 3.12637, 1.56481, 1.38932
Dipole moment mu (Debye): 0.6237
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1003.212
Zero-point vibrational energy (Hartree): 0.15905
Internal energy at 0 K (Hartree): -422.981627
Internal energy at 298.15 K (Hartree): -422.973873
Enthalpy at 298.15 K (Hartree): -422.972929
Free energy at 298.15 K (Hartree): -423.013121
Heat capacity at 298.15 K (cal/mol K): 32.003
Atomization energy at 0 K (kcal/mol): -1833.7915135151
Atomization energy at 298.15 K (kcal/mol): -1845.8127034281
Atomization enthalpy at 298.15 K (kcal/mol): -1856.4816114461
Atomization free energy at 298.15 K (kcal/mol): -1704.043360112