Molecule SMILES: OCC1CCCOCO1
Rotational constants A, B, C (GHz): 2.91636, 1.16259, 0.90434
Dipole moment mu (Debye): 2.0286
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1314.8142
Zero-point vibrational energy (Hartree): 0.184258
Internal energy at 0 K (Hartree): -461.358209
Internal energy at 298.15 K (Hartree): -461.349404
Enthalpy at 298.15 K (Hartree): -461.348459
Free energy at 298.15 K (Hartree): -461.392017
Heat capacity at 298.15 K (cal/mol K): 33.331
Atomization energy at 0 K (kcal/mol): -1933.0816350761
Atomization energy at 298.15 K (kcal/mol): -1946.2197910091
Atomization enthalpy at 298.15 K (kcal/mol): -1958.074063528
Atomization free energy at 298.15 K (kcal/mol): -1791.1585520551