Molecule SMILES: NC1=NC(=[NH2+])[N-]C(F)=C1
Rotational constants A, B, C (GHz): 2.04573, 1.82829, 0.96623
Dipole moment mu (Debye): 2.9369
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1110.9918
Zero-point vibrational energy (Hartree): 0.102968
Internal energy at 0 K (Hartree): -474.240494
Internal energy at 298.15 K (Hartree): -474.232896
Enthalpy at 298.15 K (Hartree): -474.231952
Free energy at 298.15 K (Hartree): -474.272258
Heat capacity at 298.15 K (cal/mol K): 29.705
Atomization energy at 0 K (kcal/mol): -1441.932223303
Atomization energy at 298.15 K (kcal/mol): -1449.606658373
Atomization enthalpy at 298.15 K (kcal/mol): -1457.310586366
Atomization free energy at 298.15 K (kcal/mol): -1344.891721507