Molecule SMILES: FC1=CC(=N)C=NN1
Rotational constants A, B, C (GHz): 3.98092, 1.86759, 1.27122
Dipole moment mu (Debye): 3.0347
Isotropic polarizability alpha (Bohr^3): 62.14
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 849.9461
Zero-point vibrational energy (Hartree): 0.085349
Internal energy at 0 K (Hartree): -418.806954
Internal energy at 298.15 K (Hartree): -418.800639
Enthalpy at 298.15 K (Hartree): -418.799695
Free energy at 298.15 K (Hartree): -418.837486
Heat capacity at 298.15 K (cal/mol K): 23.829
Atomization energy at 0 K (kcal/mol): -1222.676813649
Atomization energy at 298.15 K (kcal/mol): -1229.379237278
Atomization enthalpy at 298.15 K (kcal/mol): -1235.89780077
Atomization free energy at 298.15 K (kcal/mol): -1140.9839269751