Molecule SMILES: FC1=NNC(=N)C(F)=N1
Rotational constants A, B, C (GHz): 3.1703, 1.44521, 0.99269
Dipole moment mu (Debye): 0.7434
Isotropic polarizability alpha (Bohr^3): 58.09
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0859
HOMO-LUMO gap (Hartree): 0.1518
Electronic spatial extent r2 (Bohr^2): 1025.2148
Zero-point vibrational energy (Hartree): 0.066134
Internal energy at 0 K (Hartree): -534.118513
Internal energy at 298.15 K (Hartree): -534.111755
Enthalpy at 298.15 K (Hartree): -534.110811
Free energy at 298.15 K (Hartree): -534.150089
Heat capacity at 298.15 K (cal/mol K): 25.182
Atomization energy at 0 K (kcal/mol): -1132.494985223
Atomization energy at 298.15 K (kcal/mol): -1138.030242112
Atomization enthalpy at 298.15 K (kcal/mol): -1143.95518209
Atomization free energy at 298.15 K (kcal/mol): -1055.224154472