Table 1.

Main geometric and energetic characteristics for atoms involved in organic compounds considered in this work (see Table 2), as radii from Ref. [137] and polarizabilities (Pol) based upon Equation (8), along the electronegativity (χ) and chemical hardness (η) from Ref. [53,54], respectively.

Atom	Radius [Å]	Pol [Å]3	χ [eV]	η [eV]
H	0.529	0.666	7.18	6.45
C	0.49	0.529	6.24	4.99
N	0.41	0.310	6.97	7.59
O	0.35	0.193	7.59	6.14