Molecule SMILES: CC12CC1(O)C(O)C2
Rotational constants A, B, C (GHz): 2.85349, 1.95781, 1.59453
Dipole moment mu (Debye): 1.82
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 893.9433
Zero-point vibrational energy (Hartree): 0.15251
Internal energy at 0 K (Hartree): -384.909707
Internal energy at 298.15 K (Hartree): -384.901525
Enthalpy at 298.15 K (Hartree): -384.900581
Free energy at 298.15 K (Hartree): -384.941684
Heat capacity at 298.15 K (cal/mol K): 31.602
Atomization energy at 0 K (kcal/mol): -1692.5091171831
Atomization energy at 298.15 K (kcal/mol): -1703.372552991
Atomization enthalpy at 298.15 K (kcal/mol): -1713.449092513
Atomization free energy at 298.15 K (kcal/mol): -1572.1911690321