Molecule SMILES: OCCC1OCC2OC12
Rotational constants A, B, C (GHz): 4.04986, 0.90849, 0.81974
Dipole moment mu (Debye): 2.4233
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 1412.4685
Zero-point vibrational energy (Hartree): 0.159121
Internal energy at 0 K (Hartree): -460.137115
Internal energy at 298.15 K (Hartree): -460.128482
Enthalpy at 298.15 K (Hartree): -460.127538
Free energy at 298.15 K (Hartree): -460.171086
Heat capacity at 298.15 K (cal/mol K): 31.791
Atomization energy at 0 K (kcal/mol): -1794.6857801441
Atomization energy at 298.15 K (kcal/mol): -1806.1547621371
Atomization enthalpy at 298.15 K (kcal/mol): -1816.8236701551
Atomization free energy at 298.15 K (kcal/mol): -1666.235942862