Molecule SMILES: OCC12OCC(O1)C=C2
Rotational constants A, B, C (GHz): 3.30492, 1.56196, 1.3748
Dipole moment mu (Debye): 3.1864
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 968.5155
Zero-point vibrational energy (Hartree): 0.136817
Internal energy at 0 K (Hartree): -458.945905
Internal energy at 298.15 K (Hartree): -458.93864
Enthalpy at 298.15 K (Hartree): -458.937696
Free energy at 298.15 K (Hartree): -458.977441
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1675.0424041681
Atomization energy at 298.15 K (kcal/mol): -1685.5927129851
Atomization enthalpy at 298.15 K (kcal/mol): -1695.0756289931
Atomization free energy at 298.15 K (kcal/mol): -1558.435544243