Molecule SMILES: CCOCC(C)OC
Rotational constants A, B, C (GHz): 5.73086, 0.78956, 0.73431
Dipole moment mu (Debye): 0.2702
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 1627.5292
Zero-point vibrational energy (Hartree): 0.196931
Internal energy at 0 K (Hartree): -387.32887
Internal energy at 298.15 K (Hartree): -387.318164
Enthalpy at 298.15 K (Hartree): -387.31722
Free energy at 298.15 K (Hartree): -387.365469
Heat capacity at 298.15 K (cal/mol K): 36.58
Atomization energy at 0 K (kcal/mol): -1954.8524323221
Atomization energy at 298.15 K (kcal/mol): -1967.68624639
Atomization enthalpy at 298.15 K (kcal/mol): -1980.134769932
Atomization free energy at 298.15 K (kcal/mol): -1810.692907225