Molecule SMILES: FC1=CC=NNC1=N
Rotational constants A, B, C (GHz): 3.40013, 2.31745, 1.37814
Dipole moment mu (Debye): 2.4367
Isotropic polarizability alpha (Bohr^3): 61.96
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 797.8028
Zero-point vibrational energy (Hartree): 0.085679
Internal energy at 0 K (Hartree): -418.810377
Internal energy at 298.15 K (Hartree): -418.804231
Enthalpy at 298.15 K (Hartree): -418.803287
Free energy at 298.15 K (Hartree): -418.840717
Heat capacity at 298.15 K (cal/mol K): 23.409
Atomization energy at 0 K (kcal/mol): -1224.824776956
Atomization energy at 298.15 K (kcal/mol): -1231.633249606
Atomization enthalpy at 298.15 K (kcal/mol): -1238.151813098
Atomization free energy at 298.15 K (kcal/mol): -1143.011408554