Molecule SMILES: OC12CC3CC1C2(O)C3
Rotational constants A, B, C (GHz): 2.42866, 1.91559, 1.51228
Dipole moment mu (Debye): 2.42
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 952.3207
Zero-point vibrational energy (Hartree): 0.160862
Internal energy at 0 K (Hartree): -423.025271
Internal energy at 298.15 K (Hartree): -423.01776
Enthalpy at 298.15 K (Hartree): -423.016815
Free energy at 298.15 K (Hartree): -423.056477
Heat capacity at 298.15 K (cal/mol K): 31.374
Atomization energy at 0 K (kcal/mol): -1861.178516311
Atomization energy at 298.15 K (kcal/mol): -1873.3521909111
Atomization enthalpy at 298.15 K (kcal/mol): -1884.02047142
Atomization free energy at 298.15 K (kcal/mol): -1731.2496403161