Molecule SMILES: OCCC1OCCC1O
Rotational constants A, B, C (GHz): 3.24967, 0.92555, 0.79717
Dipole moment mu (Debye): 2.5662
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1479.4502
Zero-point vibrational energy (Hartree): 0.182024
Internal energy at 0 K (Hartree): -461.35747
Internal energy at 298.15 K (Hartree): -461.34763
Enthalpy at 298.15 K (Hartree): -461.346686
Free energy at 298.15 K (Hartree): -461.392893
Heat capacity at 298.15 K (cal/mol K): 35.532
Atomization energy at 0 K (kcal/mol): -1932.6179059251
Atomization energy at 298.15 K (kcal/mol): -1945.106590043
Atomization enthalpy at 298.15 K (kcal/mol): -1956.961490071
Atomization free energy at 298.15 K (kcal/mol): -1791.708249939