Molecule SMILES: OC1C2OC3COC3C12
Rotational constants A, B, C (GHz): 2.64266, 1.94287, 1.64616
Dipole moment mu (Debye): 2.5639
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 880.5229
Zero-point vibrational energy (Hartree): 0.137791
Internal energy at 0 K (Hartree): -458.914004
Internal energy at 298.15 K (Hartree): -458.907219
Enthalpy at 298.15 K (Hartree): -458.906275
Free energy at 298.15 K (Hartree): -458.945077
Heat capacity at 298.15 K (cal/mol K): 27.497
Atomization energy at 0 K (kcal/mol): -1655.0242395591
Atomization energy at 298.15 K (kcal/mol): -1665.875752696
Atomization enthalpy at 298.15 K (kcal/mol): -1675.358668704
Atomization free energy at 298.15 K (kcal/mol): -1538.126842967