Molecule SMILES: CCOCC(C)OCC
Rotational constants A, B, C (GHz): 4.65951, 0.55958, 0.52221
Dipole moment mu (Debye): 0.2079
Isotropic polarizability alpha (Bohr^3): 88.31
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 2240.3747
Zero-point vibrational energy (Hartree): 0.225187
Internal energy at 0 K (Hartree): -426.622621
Internal energy at 298.15 K (Hartree): -426.610573
Enthalpy at 298.15 K (Hartree): -426.609629
Free energy at 298.15 K (Hartree): -426.661422
Heat capacity at 298.15 K (cal/mol K): 41.546
Atomization energy at 0 K (kcal/mol): -2234.9931577191
Atomization energy at 298.15 K (kcal/mol): -2249.6511404501
Atomization enthalpy at 298.15 K (kcal/mol): -2263.878024498
Atomization free energy at 298.15 K (kcal/mol): -2069.7173272631