Molecule SMILES: FC1=CC(=N)C=C(F)N1
Rotational constants A, B, C (GHz): 1.86245, 1.82102, 0.92075
Dipole moment mu (Debye): 4.0204
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1120.0529
Zero-point vibrational energy (Hartree): 0.088678
Internal energy at 0 K (Hartree): -502.025686
Internal energy at 298.15 K (Hartree): -502.018151
Enthalpy at 298.15 K (Hartree): -502.017206
Free energy at 298.15 K (Hartree): -502.058075
Heat capacity at 298.15 K (cal/mol K): 28.027
Atomization energy at 0 K (kcal/mol): -1371.4535499681
Atomization energy at 298.15 K (kcal/mol): -1378.2795928701
Atomization enthalpy at 298.15 K (kcal/mol): -1385.389897349
Atomization free energy at 298.15 K (kcal/mol): -1281.9381361