Molecule SMILES: C1OC11CCCC2OC12
Rotational constants A, B, C (GHz): 2.7696, 1.60526, 1.23144
Dipole moment mu (Debye): 0.7287
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 1054.3628
Zero-point vibrational energy (Hartree): 0.160777
Internal energy at 0 K (Hartree): -423.004984
Internal energy at 298.15 K (Hartree): -422.997489
Enthalpy at 298.15 K (Hartree): -422.996545
Free energy at 298.15 K (Hartree): -423.036854
Heat capacity at 298.15 K (cal/mol K): 29.918
Atomization energy at 0 K (kcal/mol): -1848.448241228
Atomization energy at 298.15 K (kcal/mol): -1860.6319559721
Atomization enthalpy at 298.15 K (kcal/mol): -1871.30086399
Atomization free energy at 298.15 K (kcal/mol): -1718.936031209