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 a 0 3 Isotropic polarizability
8 ϵHOMO Ha Energy of HOMO
9 ϵLUMO Ha Energy of LUMO
10 ϵgap Ha Gap (ϵLUMO−ϵHOMO)
11 R2 a 0 2 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 cal molK Heat capacity at 298.15 K
  1. Properties are stored in the order given by the first column.