Molecule SMILES: COC12COC(C1)OC2
Rotational constants A, B, C (GHz): 3.1875, 1.43492, 1.30789
Dipole moment mu (Debye): 2.0731
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1040.7071
Zero-point vibrational energy (Hartree): 0.160567
Internal energy at 0 K (Hartree): -460.150985
Internal energy at 298.15 K (Hartree): -460.143226
Enthalpy at 298.15 K (Hartree): -460.142282
Free energy at 298.15 K (Hartree): -460.183266
Heat capacity at 298.15 K (cal/mol K): 30.191
Atomization energy at 0 K (kcal/mol): -1803.3893299741
Atomization energy at 298.15 K (kcal/mol): -1815.4067548331
Atomization enthalpy at 298.15 K (kcal/mol): -1826.0756628511
Atomization free energy at 298.15 K (kcal/mol): -1673.879002482