Molecule SMILES: OCCC1=CCC2OC12
Rotational constants A, B, C (GHz): 4.12751, 0.86095, 0.78202
Dipole moment mu (Debye): 2.8733
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1476.032
Zero-point vibrational energy (Hartree): 0.159049
Internal energy at 0 K (Hartree): -423.008
Internal energy at 298.15 K (Hartree): -422.999322
Enthalpy at 298.15 K (Hartree): -422.998378
Free energy at 298.15 K (Hartree): -423.04213
Heat capacity at 298.15 K (cal/mol K): 32.153
Atomization energy at 0 K (kcal/mol): -1850.3408083721
Atomization energy at 298.15 K (kcal/mol): -1861.782179969
Atomization enthalpy at 298.15 K (kcal/mol): -1872.451087987
Atomization free energy at 298.15 K (kcal/mol): -1722.246768693