Molecule SMILES: OCC12OCC3C1OC23
Rotational constants A, B, C (GHz): 2.78489, 1.73289, 1.28169
Dipole moment mu (Debye): 2.7752
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 985.6264
Zero-point vibrational energy (Hartree): 0.136367
Internal energy at 0 K (Hartree): -458.885552
Internal energy at 298.15 K (Hartree): -458.878313
Enthalpy at 298.15 K (Hartree): -458.877369
Free energy at 298.15 K (Hartree): -458.917257
Heat capacity at 298.15 K (cal/mol K): 28.639
Atomization energy at 0 K (kcal/mol): -1637.1703534911
Atomization energy at 298.15 K (kcal/mol): -1647.736977542
Atomization enthalpy at 298.15 K (kcal/mol): -1657.21989355
Atomization free energy at 298.15 K (kcal/mol): -1520.669542587