Molecule SMILES: FC1=NNC(=N)C=C1
Rotational constants A, B, C (GHz): 5.71355, 1.57144, 1.23247
Dipole moment mu (Debye): 0.4342
Isotropic polarizability alpha (Bohr^3): 61.43
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.153
Electronic spatial extent r2 (Bohr^2): 872.1823
Zero-point vibrational energy (Hartree): 0.085335
Internal energy at 0 K (Hartree): -418.814493
Internal energy at 298.15 K (Hartree): -418.80829
Enthalpy at 298.15 K (Hartree): -418.807346
Free energy at 298.15 K (Hartree): -418.844908
Heat capacity at 298.15 K (cal/mol K): 23.701
Atomization energy at 0 K (kcal/mol): -1227.407604
Atomization energy at 298.15 K (kcal/mol): -1234.180308637
Atomization enthalpy at 298.15 K (kcal/mol): -1240.698872129
Atomization free energy at 298.15 K (kcal/mol): -1145.641298773