Molecule SMILES: CN1N=NC(=N)C(F)=N1
Rotational constants A, B, C (GHz): 3.10855, 1.51186, 1.02375
Dipole moment mu (Debye): 3.7706
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1064.829
Zero-point vibrational energy (Hartree): 0.088665
Internal energy at 0 K (Hartree): -490.153541
Internal energy at 298.15 K (Hartree): -490.145888
Enthalpy at 298.15 K (Hartree): -490.144944
Free energy at 298.15 K (Hartree): -490.18634
Heat capacity at 298.15 K (cal/mol K): 27.325
Atomization energy at 0 K (kcal/mol): -1238.764261882
Atomization energy at 298.15 K (kcal/mol): -1245.515003704
Atomization enthalpy at 298.15 K (kcal/mol): -1252.625935692
Atomization free energy at 298.15 K (kcal/mol): -1148.750605868