Molecule SMILES: OCC1CCCOCC1
Rotational constants A, B, C (GHz): 3.05195, 1.03171, 0.83558
Dipole moment mu (Debye): 1.7268
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1428.8234
Zero-point vibrational energy (Hartree): 0.207306
Internal energy at 0 K (Hartree): -425.426448
Internal energy at 298.15 K (Hartree): -425.417091
Enthalpy at 298.15 K (Hartree): -425.416147
Free energy at 298.15 K (Hartree): -425.460553
Heat capacity at 298.15 K (cal/mol K): 35.558
Atomization energy at 0 K (kcal/mol): -2112.2354545761
Atomization energy at 298.15 K (kcal/mol): -2126.8049585381
Atomization enthalpy at 298.15 K (kcal/mol): -2139.845850576
Atomization free energy at 298.15 K (kcal/mol): -1957.3838036281