Molecule SMILES: OCC1OCCC2OC12
Rotational constants A, B, C (GHz): 3.01506, 1.32654, 1.02196
Dipole moment mu (Debye): 3.17
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1175.6823
Zero-point vibrational energy (Hartree): 0.160441
Internal energy at 0 K (Hartree): -460.142662
Internal energy at 298.15 K (Hartree): -460.134558
Enthalpy at 298.15 K (Hartree): -460.133613
Free energy at 298.15 K (Hartree): -460.175455
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -1798.1665725671
Atomization energy at 298.15 K (kcal/mol): -1809.9675068211
Atomization enthalpy at 298.15 K (kcal/mol): -1820.6357873301
Atomization free energy at 298.15 K (kcal/mol): -1668.977529683