Molecule SMILES: NC1=C(F)C(=N)C=NN1
Rotational constants A, B, C (GHz): 2.3126, 1.89987, 1.04519
Dipole moment mu (Debye): 4.7386
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 1043.8472
Zero-point vibrational energy (Hartree): 0.102474
Internal energy at 0 K (Hartree): -474.146965
Internal energy at 298.15 K (Hartree): -474.139219
Enthalpy at 298.15 K (Hartree): -474.138275
Free energy at 298.15 K (Hartree): -474.179033
Heat capacity at 298.15 K (cal/mol K): 29.415
Atomization energy at 0 K (kcal/mol): -1383.241934042
Atomization energy at 298.15 K (kcal/mol): -1390.8234977801
Atomization enthalpy at 298.15 K (kcal/mol): -1398.527425773
Atomization free energy at 298.15 K (kcal/mol): -1286.392194982