Descriptor

Value

Descriptor

Value

E_HOMO (eV)

−5.8876

I (eV)

5.8876

E_LUMO (eV)

−0.8376

A (eV)

0.8376

ΔE (eV)

5.0500

μ (Debye)

5.3036

ΔN

0.3203

η (eV)

2.5250

S (eV)⁻¹

0.3960

ω

2.2390

χ (eV)

3.3626

E (a.u)

−1348.9457