Molecule SMILES: FC1=CC(=N)NC(F)=N1
Rotational constants A, B, C (GHz): 1.963, 1.84968, 0.95233
Dipole moment mu (Debye): 2.9498
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1075.508
Zero-point vibrational energy (Hartree): 0.078093
Internal energy at 0 K (Hartree): -518.10249
Internal energy at 298.15 K (Hartree): -518.095678
Enthalpy at 298.15 K (Hartree): -518.094734
Free energy at 298.15 K (Hartree): -518.134013
Heat capacity at 298.15 K (cal/mol K): 25.893
Atomization energy at 0 K (kcal/mol): -1271.04457986
Atomization energy at 298.15 K (kcal/mol): -1277.4351315161
Atomization enthalpy at 298.15 K (kcal/mol): -1283.9530674991
Atomization free energy at 298.15 K (kcal/mol): -1187.363117165