Molecule SMILES: NC1=C(F)C(=N)NN=N1
Rotational constants A, B, C (GHz): 2.37803, 1.91843, 1.06254
Dipole moment mu (Debye): 1.6842
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1541
Electronic spatial extent r2 (Bohr^2): 1014.8192
Zero-point vibrational energy (Hartree): 0.090044
Internal energy at 0 K (Hartree): -490.185513
Internal energy at 298.15 K (Hartree): -490.178
Enthalpy at 298.15 K (Hartree): -490.177056
Free energy at 298.15 K (Hartree): -490.217383
Heat capacity at 298.15 K (cal/mol K): 28.622
Atomization energy at 0 K (kcal/mol): -1258.82697963
Atomization energy at 298.15 K (kcal/mol): -1265.665572712
Atomization enthalpy at 298.15 K (kcal/mol): -1272.7765047
Atomization free energy at 298.15 K (kcal/mol): -1168.230367755