Molecule SMILES: FC1=NC=CNC1=N
Rotational constants A, B, C (GHz): 3.35865, 2.41815, 1.40592
Dipole moment mu (Debye): 3.2342
Isotropic polarizability alpha (Bohr^3): 61.75
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 786.9668
Zero-point vibrational energy (Hartree): 0.086111
Internal energy at 0 K (Hartree): -418.841661
Internal energy at 298.15 K (Hartree): -418.835587
Enthalpy at 298.15 K (Hartree): -418.834642
Free energy at 298.15 K (Hartree): -418.871908
Heat capacity at 298.15 K (cal/mol K): 23.302
Atomization energy at 0 K (kcal/mol): -1244.455768512
Atomization energy at 298.15 K (kcal/mol): -1251.30942181
Atomization enthalpy at 298.15 K (kcal/mol): -1257.827357793
Atomization free energy at 298.15 K (kcal/mol): -1162.584041773