Molecule SMILES: CCCOCC(C)OC
Rotational constants A, B, C (GHz): 5.47964, 0.51705, 0.49231
Dipole moment mu (Debye): 0.3298
Isotropic polarizability alpha (Bohr^3): 87.99
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3383
Electronic spatial extent r2 (Bohr^2): 2354.4521
Zero-point vibrational energy (Hartree): 0.225341
Internal energy at 0 K (Hartree): -426.617219
Internal energy at 298.15 K (Hartree): -426.605136
Enthalpy at 298.15 K (Hartree): -426.604191
Free energy at 298.15 K (Hartree): -426.656108
Heat capacity at 298.15 K (cal/mol K): 41.456
Atomization energy at 0 K (kcal/mol): -2231.603354101
Atomization energy at 298.15 K (kcal/mol): -2246.2393740171
Atomization enthalpy at 298.15 K (kcal/mol): -2260.465630556
Atomization free energy at 298.15 K (kcal/mol): -2066.382744437