Molecule SMILES: NC1=NNC(F)=NC1=N
Rotational constants A, B, C (GHz): 3.34131, 1.42936, 1.00137
Dipole moment mu (Debye): 2.613
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1057.4139
Zero-point vibrational energy (Hartree): 0.090953
Internal energy at 0 K (Hartree): -490.235732
Internal energy at 298.15 K (Hartree): -490.228212
Enthalpy at 298.15 K (Hartree): -490.227268
Free energy at 298.15 K (Hartree): -490.267708
Heat capacity at 298.15 K (cal/mol K): 28.451
Atomization energy at 0 K (kcal/mol): -1290.339854101
Atomization energy at 298.15 K (kcal/mol): -1297.17405462
Atomization enthalpy at 298.15 K (kcal/mol): -1304.284986608
Atomization free energy at 298.15 K (kcal/mol): -1199.80975818