Molecule SMILES: C1OC23CCCC2OC13
Rotational constants A, B, C (GHz): 3.11991, 1.67804, 1.28353
Dipole moment mu (Debye): 1.3682
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1012.7718
Zero-point vibrational energy (Hartree): 0.161216
Internal energy at 0 K (Hartree): -422.997594
Internal energy at 298.15 K (Hartree): -422.990445
Enthalpy at 298.15 K (Hartree): -422.989501
Free energy at 298.15 K (Hartree): -423.029176
Heat capacity at 298.15 K (cal/mol K): 28.679
Atomization energy at 0 K (kcal/mol): -1843.8109497181
Atomization energy at 298.15 K (kcal/mol): -1856.2117825761
Atomization enthalpy at 298.15 K (kcal/mol): -1866.880690594
Atomization free energy at 298.15 K (kcal/mol): -1714.1180171071