Molecule SMILES: OCC12CC=CC1C2O
Rotational constants A, B, C (GHz): 2.59185, 1.388, 1.20685
Dipole moment mu (Debye): 1.6736
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1109.5992
Zero-point vibrational energy (Hartree): 0.159439
Internal energy at 0 K (Hartree): -423.011416
Internal energy at 298.15 K (Hartree): -423.002946
Enthalpy at 298.15 K (Hartree): -423.002001
Free energy at 298.15 K (Hartree): -423.044259
Heat capacity at 298.15 K (cal/mol K): 32.985
Atomization energy at 0 K (kcal/mol): -1852.4843791161
Atomization energy at 298.15 K (kcal/mol): -1864.0562725851
Atomization enthalpy at 298.15 K (kcal/mol): -1874.724553094
Atomization free energy at 298.15 K (kcal/mol): -1723.5827353541