Molecule SMILES: OCC12OCC3OC1C23
Rotational constants A, B, C (GHz): 3.41616, 1.45108, 1.27342
Dipole moment mu (Debye): 2.7518
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1011.1138
Zero-point vibrational energy (Hartree): 0.136419
Internal energy at 0 K (Hartree): -458.902283
Internal energy at 298.15 K (Hartree): -458.894938
Enthalpy at 298.15 K (Hartree): -458.893994
Free energy at 298.15 K (Hartree): -458.934225
Heat capacity at 298.15 K (cal/mol K): 28.718
Atomization energy at 0 K (kcal/mol): -1647.6692065701
Atomization energy at 298.15 K (kcal/mol): -1658.169314667
Atomization enthalpy at 298.15 K (kcal/mol): -1667.652230675
Atomization free energy at 298.15 K (kcal/mol): -1531.317115299