Molecule SMILES: O=CC1C2CCOCC12
Rotational constants A, B, C (GHz): 2.66128, 1.27717, 1.23904
Dipole moment mu (Debye): 4.1329
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1122.8882
Zero-point vibrational energy (Hartree): 0.161113
Internal energy at 0 K (Hartree): -423.025601
Internal energy at 298.15 K (Hartree): -423.017742
Enthalpy at 298.15 K (Hartree): -423.016797
Free energy at 298.15 K (Hartree): -423.058153
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -1861.3855942811
Atomization energy at 298.15 K (kcal/mol): -1873.340895749
Atomization enthalpy at 298.15 K (kcal/mol): -1884.009176258
Atomization free energy at 298.15 K (kcal/mol): -1732.3013454