Molecule SMILES: FC1=NC(=N)C=NN1
Rotational constants A, B, C (GHz): 3.96371, 2.00549, 1.3317
Dipole moment mu (Debye): 3.2725
Isotropic polarizability alpha (Bohr^3): 56.98
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 806.2812
Zero-point vibrational energy (Hartree): 0.073928
Internal energy at 0 K (Hartree): -434.87396
Internal energy at 298.15 K (Hartree): -434.867819
Enthalpy at 298.15 K (Hartree): -434.866875
Free energy at 298.15 K (Hartree): -434.904545
Heat capacity at 298.15 K (cal/mol K): 22.547
Atomization energy at 0 K (kcal/mol): -1116.119510359
Atomization energy at 298.15 K (kcal/mol): -1122.041940301
Atomization enthalpy at 298.15 K (kcal/mol): -1127.967507788
Atomization free energy at 298.15 K (kcal/mol): -1040.837255629