Table 3 Calculated properties.
From: Quantum chemistry structures and properties of 134 kilo molecules
No. | Property | Unit | Description |
|---|---|---|---|
1 | tag | — | ‘gdb9’ string to facilitate extraction |
2 | i | — | Consecutive, 1-based integer identifier |
3 | A | GHz | Rotational constant |
4 | B | GHz | Rotational constant |
5 | C | GHz | Rotational constant |
6 | μ | D | Dipole moment |
7 | α |
| Isotropic polarizability |
8 | ϵHOMO | Ha | Energy of HOMO |
9 | ϵLUMO | Ha | Energy of LUMO |
10 | ϵgap | Ha | Gap (ϵLUMO−ϵHOMO) |
11 | 〈R2〉 |
| Electronic spatial extent |
12 | zpve | Ha | Zero point vibrational energy |
13 | U 0 | Ha | Internal energy at 0 K |
14 | U | Ha | Internal energy at 298.15 K |
15 | H | Ha | Enthalpy at 298.15 K |
16 | G | Ha | Free energy at 298.15 K |
17 | C v |
| Heat capacity at 298.15 K |
