Molecule SMILES: C1OC2CC3C1C3CO2
Rotational constants A, B, C (GHz): 2.28643, 2.17114, 1.83238
Dipole moment mu (Debye): 2.4133
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 882.7797
Zero-point vibrational energy (Hartree): 0.163439
Internal energy at 0 K (Hartree): -423.026345
Internal energy at 298.15 K (Hartree): -423.019523
Enthalpy at 298.15 K (Hartree): -423.018579
Free energy at 298.15 K (Hartree): -423.057702
Heat capacity at 298.15 K (cal/mol K): 27.583
Atomization energy at 0 K (kcal/mol): -1861.8524609771
Atomization energy at 298.15 K (kcal/mol): -1874.458489278
Atomization enthalpy at 298.15 K (kcal/mol): -1885.127397296
Atomization free energy at 298.15 K (kcal/mol): -1732.018338841