Molecule SMILES: OCC1C2C3COC1C23
Rotational constants A, B, C (GHz): 3.10602, 1.41436, 1.26141
Dipole moment mu (Debye): 1.9111
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1059.4677
Zero-point vibrational energy (Hartree): 0.160969
Internal energy at 0 K (Hartree): -422.985513
Internal energy at 298.15 K (Hartree): -422.977862
Enthalpy at 298.15 K (Hartree): -422.976918
Free energy at 298.15 K (Hartree): -423.017822
Heat capacity at 298.15 K (cal/mol K): 29.945
Atomization energy at 0 K (kcal/mol): -1836.2300134891
Atomization energy at 298.15 K (kcal/mol): -1848.3158368291
Atomization enthalpy at 298.15 K (kcal/mol): -1858.984744847
Atomization free energy at 298.15 K (kcal/mol): -1706.9932799211