Molecule SMILES: FC1=NC=NOC1=N
Rotational constants A, B, C (GHz): 3.43103, 2.4712, 1.43654
Dipole moment mu (Debye): 1.0485
Isotropic polarizability alpha (Bohr^3): 53.37
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0961
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 747.6879
Zero-point vibrational energy (Hartree): 0.060354
Internal energy at 0 K (Hartree): -454.713207
Internal energy at 298.15 K (Hartree): -454.707207
Enthalpy at 298.15 K (Hartree): -454.706263
Free energy at 298.15 K (Hartree): -454.743747
Heat capacity at 298.15 K (cal/mol K): 21.672
Atomization energy at 0 K (kcal/mol): -1027.516494577
Atomization energy at 298.15 K (kcal/mol): -1032.638850544
Atomization enthalpy at 298.15 K (kcal/mol): -1037.971422026
Atomization free energy at 298.15 K (kcal/mol): -958.943566075