Molecule SMILES: NC1=C(F)N=NNC1=N
Rotational constants A, B, C (GHz): 2.42579, 1.8927, 1.06353
Dipole moment mu (Debye): 2.6396
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1006.3501
Zero-point vibrational energy (Hartree): 0.090101
Internal energy at 0 K (Hartree): -490.19566
Internal energy at 298.15 K (Hartree): -490.188169
Enthalpy at 298.15 K (Hartree): -490.187224
Free energy at 298.15 K (Hartree): -490.227464
Heat capacity at 298.15 K (cal/mol K): 28.596
Atomization energy at 0 K (kcal/mol): -1265.194313453
Atomization energy at 298.15 K (kcal/mol): -1272.046711733
Atomization enthalpy at 298.15 K (kcal/mol): -1279.157016212
Atomization free energy at 298.15 K (kcal/mol): -1174.556285984