Molecule SMILES: OCC1OCC2OCC12
Rotational constants A, B, C (GHz): 3.30616, 1.24865, 1.04478
Dipole moment mu (Debye): 1.8909
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1166.1264
Zero-point vibrational energy (Hartree): 0.160819
Internal energy at 0 K (Hartree): -460.1402
Internal energy at 298.15 K (Hartree): -460.132228
Enthalpy at 298.15 K (Hartree): -460.131284
Free energy at 298.15 K (Hartree): -460.172992
Heat capacity at 298.15 K (cal/mol K): 30.342
Atomization energy at 0 K (kcal/mol): -1796.6216454091
Atomization energy at 298.15 K (kcal/mol): -1808.505410851
Atomization enthalpy at 298.15 K (kcal/mol): -1819.174318869
Atomization free energy at 298.15 K (kcal/mol): -1667.4319750161