Molecule SMILES: O=CCC12CC1CCO2
Rotational constants A, B, C (GHz): 4.02574, 1.01141, 0.91915
Dipole moment mu (Debye): 3.5982
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1300.0372
Zero-point vibrational energy (Hartree): 0.158765
Internal energy at 0 K (Hartree): -423.025667
Internal energy at 298.15 K (Hartree): -423.017178
Enthalpy at 298.15 K (Hartree): -423.016234
Free energy at 298.15 K (Hartree): -423.059721
Heat capacity at 298.15 K (cal/mol K): 31.511
Atomization energy at 0 K (kcal/mol): -1861.4270098751
Atomization energy at 298.15 K (kcal/mol): -1872.9869806731
Atomization enthalpy at 298.15 K (kcal/mol): -1883.655888691
Atomization free energy at 298.15 K (kcal/mol): -1733.2852795121