Molecule SMILES: CC12CC3C(O1)C3(O)C2
Rotational constants A, B, C (GHz): 3.3608, 1.49482, 1.41149
Dipole moment mu (Debye): 2.4373
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 999.5682
Zero-point vibrational energy (Hartree): 0.160078
Internal energy at 0 K (Hartree): -423.02688
Internal energy at 298.15 K (Hartree): -423.019381
Enthalpy at 298.15 K (Hartree): -423.018437
Free energy at 298.15 K (Hartree): -423.058097
Heat capacity at 298.15 K (cal/mol K): 31.298
Atomization energy at 0 K (kcal/mol): -1862.1881782921
Atomization energy at 298.15 K (kcal/mol): -1874.3693830001
Atomization enthalpy at 298.15 K (kcal/mol): -1885.0382910181
Atomization free energy at 298.15 K (kcal/mol): -1732.266204896