Molecule SMILES: CN1C=C(F)C(=N)N=N1
Rotational constants A, B, C (GHz): 3.07908, 1.43731, 0.98603
Dipole moment mu (Debye): 5.5864
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1110.7361
Zero-point vibrational energy (Hartree): 0.100577
Internal energy at 0 K (Hartree): -474.114227
Internal energy at 298.15 K (Hartree): -474.10642
Enthalpy at 298.15 K (Hartree): -474.105476
Free energy at 298.15 K (Hartree): -474.147008
Heat capacity at 298.15 K (cal/mol K): 28.344
Atomization energy at 0 K (kcal/mol): -1362.6985444001
Atomization energy at 298.15 K (kcal/mol): -1370.2418300891
Atomization enthalpy at 298.15 K (kcal/mol): -1377.9457580821
Atomization free energy at 298.15 K (kcal/mol): -1266.2962192571