Molecule SMILES: COC1C2COC12
Rotational constants A, B, C (GHz): 5.30428, 2.28539, 2.12228
Dipole moment mu (Debye): 1.4173
Isotropic polarizability alpha (Bohr^3): 56.78
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 676.1909
Zero-point vibrational energy (Hartree): 0.124741
Internal energy at 0 K (Hartree): -345.586124
Internal energy at 298.15 K (Hartree): -345.579509
Enthalpy at 298.15 K (Hartree): -345.578564
Free energy at 298.15 K (Hartree): -345.616802
Heat capacity at 298.15 K (cal/mol K): 23.928
Atomization energy at 0 K (kcal/mol): -1393.648543298
Atomization energy at 298.15 K (kcal/mol): -1402.828999968
Atomization enthalpy at 298.15 K (kcal/mol): -1411.126551475
Atomization free energy at 298.15 K (kcal/mol): -1295.013541133