Molecule SMILES: CC12CC(O1)C21CC1O
Rotational constants A, B, C (GHz): 2.596, 1.50015, 1.32036
Dipole moment mu (Debye): 2.2878
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1061.3668
Zero-point vibrational energy (Hartree): 0.157184
Internal energy at 0 K (Hartree): -422.933268
Internal energy at 298.15 K (Hartree): -422.924722
Enthalpy at 298.15 K (Hartree): -422.923778
Free energy at 298.15 K (Hartree): -422.965986
Heat capacity at 298.15 K (cal/mol K): 33.392
Atomization energy at 0 K (kcal/mol): -1803.4458057841
Atomization energy at 298.15 K (kcal/mol): -1814.970008569
Atomization enthalpy at 298.15 K (kcal/mol): -1825.6389165871
Atomization free energy at 298.15 K (kcal/mol): -1674.465723397