Molecule SMILES: FC1=CC=CNC1=N
Rotational constants A, B, C (GHz): 3.31816, 2.31026, 1.36198
Dipole moment mu (Debye): 3.2971
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 820.0953
Zero-point vibrational energy (Hartree): 0.097817
Internal energy at 0 K (Hartree): -402.78862
Internal energy at 298.15 K (Hartree): -402.78239
Enthalpy at 298.15 K (Hartree): -402.781446
Free energy at 298.15 K (Hartree): -402.818915
Heat capacity at 298.15 K (cal/mol K): 24.341
Atomization energy at 0 K (kcal/mol): -1359.776234987
Atomization energy at 298.15 K (kcal/mol): -1367.4211771341
Atomization enthalpy at 298.15 K (kcal/mol): -1374.532736631
Atomization free energy at 298.15 K (kcal/mol): -1271.5572547131