Table 3. Calculated properties.

No.	Property	Unit	Description
Properties are stored in the order given by the first column.
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	〈R 2〉	$a_0^2$	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	$\frac{\mathrm{cal}}{\mathrm{molK}}$	Heat capacity at 298.15 K