Molecule SMILES: OCC12OC1CC21CC1
Rotational constants A, B, C (GHz): 2.09193, 1.76198, 1.22325
Dipole moment mu (Debye): 1.5801
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1088.0834
Zero-point vibrational energy (Hartree): 0.157968
Internal energy at 0 K (Hartree): -422.962338
Internal energy at 298.15 K (Hartree): -422.953734
Enthalpy at 298.15 K (Hartree): -422.95279
Free energy at 298.15 K (Hartree): -422.995514
Heat capacity at 298.15 K (cal/mol K): 32.915
Atomization energy at 0 K (kcal/mol): -1821.687492414
Atomization energy at 298.15 K (kcal/mol): -1833.175299677
Atomization enthalpy at 298.15 K (kcal/mol): -1843.844207695
Atomization free energy at 298.15 K (kcal/mol): -1692.994809149