Molecule SMILES: NC1=CNC(F)=NC1=N
Rotational constants A, B, C (GHz): 3.32805, 1.37851, 0.97566
Dipole moment mu (Debye): 4.786
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1095.6881
Zero-point vibrational energy (Hartree): 0.102941
Internal energy at 0 K (Hartree): -474.195608
Internal energy at 298.15 K (Hartree): -474.188086
Enthalpy at 298.15 K (Hartree): -474.187142
Free energy at 298.15 K (Hartree): -474.227418
Heat capacity at 298.15 K (cal/mol K): 29.259
Atomization energy at 0 K (kcal/mol): -1413.765854329
Atomization energy at 298.15 K (kcal/mol): -1421.487980083
Atomization enthalpy at 298.15 K (kcal/mol): -1429.191908076
Atomization free energy at 298.15 K (kcal/mol): -1316.754217947