Molecule SMILES: c1c(c(nc(n1)N)N)F
Rotational constants A, B, C (GHz): 3.21379, 1.41445, 0.98306
Dipole moment mu (Debye): 2.358
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1095.7407
Zero-point vibrational energy (Hartree): 0.102817
Internal energy at 0 K (Hartree): -474.223618
Internal energy at 298.15 K (Hartree): -474.215958
Enthalpy at 298.15 K (Hartree): -474.215014
Free energy at 298.15 K (Hartree): -474.255394
Heat capacity at 298.15 K (cal/mol K): 29.838
Atomization energy at 0 K (kcal/mol): -1431.342381419
Atomization energy at 298.15 K (kcal/mol): -1438.977910931
Atomization enthalpy at 298.15 K (kcal/mol): -1446.681838924
Atomization free energy at 298.15 K (kcal/mol): -1334.309409731