Molecule SMILES: OC1C2CC3CC3(O)C12
Rotational constants A, B, C (GHz): 2.46136, 1.85545, 1.4289
Dipole moment mu (Debye): 2.8032
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 975.0268
Zero-point vibrational energy (Hartree): 0.160288
Internal energy at 0 K (Hartree): -423.003392
Internal energy at 298.15 K (Hartree): -422.995544
Enthalpy at 298.15 K (Hartree): -422.9946
Free energy at 298.15 K (Hartree): -423.035188
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1847.4492469001
Atomization energy at 298.15 K (kcal/mol): -1859.411450967
Atomization enthalpy at 298.15 K (kcal/mol): -1870.080358985
Atomization free energy at 298.15 K (kcal/mol): -1717.890601215