Molecule SMILES: CCOCC(CC)OC
Rotational constants A, B, C (GHz): 2.52898, 0.76984, 0.67223
Dipole moment mu (Debye): 1.0979
Isotropic polarizability alpha (Bohr^3): 87.47
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1862.3624
Zero-point vibrational energy (Hartree): 0.225378
Internal energy at 0 K (Hartree): -426.611195
Internal energy at 298.15 K (Hartree): -426.599232
Enthalpy at 298.15 K (Hartree): -426.598288
Free energy at 298.15 K (Hartree): -426.64984
Heat capacity at 298.15 K (cal/mol K): 41.307
Atomization energy at 0 K (kcal/mol): -2227.8232398851
Atomization energy at 298.15 K (kcal/mol): -2242.5345608811
Atomization enthalpy at 298.15 K (kcal/mol): -2256.761444929
Atomization free energy at 298.15 K (kcal/mol): -2062.449518025