Molecule SMILES: FC1=CNC=CC1=N
Rotational constants A, B, C (GHz): 3.33286, 2.25767, 1.34594
Dipole moment mu (Debye): 5.7887
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 826.7209
Zero-point vibrational energy (Hartree): 0.097635
Internal energy at 0 K (Hartree): -402.776537
Internal energy at 298.15 K (Hartree): -402.770109
Enthalpy at 298.15 K (Hartree): -402.769164
Free energy at 298.15 K (Hartree): -402.806985
Heat capacity at 298.15 K (cal/mol K): 24.823
Atomization energy at 0 K (kcal/mol): -1352.19404374
Atomization energy at 298.15 K (kcal/mol): -1359.714739105
Atomization enthalpy at 298.15 K (kcal/mol): -1366.825671093
Atomization free energy at 298.15 K (kcal/mol): -1264.071072343