Molecule | EHOMO | ELUMO | GapE | m | I | A | μ | χ | η | S | ΔGsolv |
---|---|---|---|---|---|---|---|---|---|---|---|
(eV) | (eV) | (eV) | (Debye) | (eV) | (eV) | (eV) | (eV) | (eV) | (eV) | (kcal/mol) | |
p-Cymene | −8.4628 | 3.8068 | 4.6560 | 0.0890 | 8.4628 | −3.8068 | 2.3280 | −2.3280 | 6.1348 | 0.1630 | 7.71 |
Carvacrol | −8.2859 | 3.9429 | 4.3431 | 1.9475 | 8.2859 | −3.9429 | 2.1715 | −2.1715 | 6.1144 | 0.1635 | 1.11 |
Menthol | −10.8438 | 5.7769 | 5.0669 | 2.4083 | 10.8438 | −5.7769 | 2.5335 | −2.5335 | 8.3104 | 0.1203 | 3.63 |
Thymol | −8.3104 | 3.8640 | 4.4465 | 1.8865 | 8.3104 | −3.8640 | 2.2232 | −2.2232 | 6.0872 | 0.1643 | 1.67 |