Molecule SMILES: NC1=C(F)C(=N)N=NN1
Rotational constants A, B, C (GHz): 2.36749, 1.90775, 1.05853
Dipole moment mu (Debye): 6.1007
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1603
Electronic spatial extent r2 (Bohr^2): 1018.0066
Zero-point vibrational energy (Hartree): 0.08974
Internal energy at 0 K (Hartree): -490.172541
Internal energy at 298.15 K (Hartree): -490.164798
Enthalpy at 298.15 K (Hartree): -490.163854
Free energy at 298.15 K (Hartree): -490.204833
Heat capacity at 298.15 K (cal/mol K): 28.825
Atomization energy at 0 K (kcal/mol): -1250.686932882
Atomization energy at 298.15 K (kcal/mol): -1257.381198894
Atomization enthalpy at 298.15 K (kcal/mol): -1264.492130882
Atomization free energy at 298.15 K (kcal/mol): -1160.355129805