Molecule SMILES: O=CC12CC1OCCC2
Rotational constants A, B, C (GHz): 2.78642, 1.38705, 1.14183
Dipole moment mu (Debye): 1.877
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1119.9083
Zero-point vibrational energy (Hartree): 0.159993
Internal energy at 0 K (Hartree): -423.03103
Internal energy at 298.15 K (Hartree): -423.022998
Enthalpy at 298.15 K (Hartree): -423.022054
Free energy at 298.15 K (Hartree): -423.06369
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1864.792340642
Atomization energy at 298.15 K (kcal/mol): -1876.6390830531
Atomization enthalpy at 298.15 K (kcal/mol): -1887.307991071
Atomization free energy at 298.15 K (kcal/mol): -1735.775862733