Molecule SMILES: OCC1OCC2OC12
Rotational constants A, B, C (GHz): 4.3504, 1.63264, 1.35218
Dipole moment mu (Debye): 2.8936
Isotropic polarizability alpha (Bohr^3): 60.13
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 906.0261
Zero-point vibrational energy (Hartree): 0.131066
Internal energy at 0 K (Hartree): -420.850028
Internal energy at 298.15 K (Hartree): -420.842906
Enthalpy at 298.15 K (Hartree): -420.841962
Free energy at 298.15 K (Hartree): -420.881609
Heat capacity at 298.15 K (cal/mol K): 26.609
Atomization energy at 0 K (kcal/mol): -1518.7267747231
Atomization energy at 298.15 K (kcal/mol): -1528.4776370741
Atomization enthalpy at 298.15 K (kcal/mol): -1537.3681845861
Atomization free energy at 298.15 K (kcal/mol): -1411.2752711081