Molecule SMILES: CCC(OC)C(C)OC
Rotational constants A, B, C (GHz): 2.08734, 1.11109, 0.82586
Dipole moment mu (Debye): 1.7529
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1552.0455
Zero-point vibrational energy (Hartree): 0.224927
Internal energy at 0 K (Hartree): -426.611175
Internal energy at 298.15 K (Hartree): -426.599103
Enthalpy at 298.15 K (Hartree): -426.598159
Free energy at 298.15 K (Hartree): -426.649159
Heat capacity at 298.15 K (cal/mol K): 42.162
Atomization energy at 0 K (kcal/mol): -2227.8106897051
Atomization energy at 298.15 K (kcal/mol): -2242.4536122201
Atomization enthalpy at 298.15 K (kcal/mol): -2256.680496268
Atomization free energy at 298.15 K (kcal/mol): -2062.022184396