Molecule SMILES: FC1=NNC(=N)N=C1
Rotational constants A, B, C (GHz): 5.88082, 1.62153, 1.27106
Dipole moment mu (Debye): 1.4828
Isotropic polarizability alpha (Bohr^3): 57.51
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.091
HOMO-LUMO gap (Hartree): 0.1393
Electronic spatial extent r2 (Bohr^2): 837.3761
Zero-point vibrational energy (Hartree): 0.073552
Internal energy at 0 K (Hartree): -434.862316
Internal energy at 298.15 K (Hartree): -434.8562
Enthalpy at 298.15 K (Hartree): -434.855256
Free energy at 298.15 K (Hartree): -434.892999
Heat capacity at 298.15 K (cal/mol K): 22.638
Atomization energy at 0 K (kcal/mol): -1108.812795563
Atomization energy at 298.15 K (kcal/mol): -1114.75091323
Atomization enthalpy at 298.15 K (kcal/mol): -1120.676480717
Atomization free energy at 298.15 K (kcal/mol): -1033.592036715