Molecule SMILES: CCOCCC(C)OC
Rotational constants A, B, C (GHz): 3.83943, 0.56664, 0.51195
Dipole moment mu (Debye): 1.4811
Isotropic polarizability alpha (Bohr^3): 88.07
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 2264.1302
Zero-point vibrational energy (Hartree): 0.225319
Internal energy at 0 K (Hartree): -426.618191
Internal energy at 298.15 K (Hartree): -426.606148
Enthalpy at 298.15 K (Hartree): -426.605204
Free energy at 298.15 K (Hartree): -426.657091
Heat capacity at 298.15 K (cal/mol K): 41.433
Atomization energy at 0 K (kcal/mol): -2232.2132928491
Atomization energy at 298.15 K (kcal/mol): -2246.8744131251
Atomization enthalpy at 298.15 K (kcal/mol): -2261.101297173
Atomization free energy at 298.15 K (kcal/mol): -2066.999585784