Molecule SMILES: C1OCC11C2COCC12
Rotational constants A, B, C (GHz): 3.53597, 1.27662, 1.23486
Dipole moment mu (Debye): 2.4393
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1085.702
Zero-point vibrational energy (Hartree): 0.161019
Internal energy at 0 K (Hartree): -422.987157
Internal energy at 298.15 K (Hartree): -422.979635
Enthalpy at 298.15 K (Hartree): -422.978691
Free energy at 298.15 K (Hartree): -423.019389
Heat capacity at 298.15 K (cal/mol K): 28.958
Atomization energy at 0 K (kcal/mol): -1837.2616382851
Atomization energy at 298.15 K (kcal/mol): -1849.428410286
Atomization enthalpy at 298.15 K (kcal/mol): -1860.0973183041
Atomization free energy at 298.15 K (kcal/mol): -1707.976586524