Molecule SMILES: NC1=CC(=N)C(F)=NN1
Rotational constants A, B, C (GHz): 3.24578, 1.37399, 0.96703
Dipole moment mu (Debye): 5.4038
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1112.0016
Zero-point vibrational energy (Hartree): 0.102637
Internal energy at 0 K (Hartree): -474.159155
Internal energy at 298.15 K (Hartree): -474.151521
Enthalpy at 298.15 K (Hartree): -474.150577
Free energy at 298.15 K (Hartree): -474.191123
Heat capacity at 298.15 K (cal/mol K): 29.396
Atomization energy at 0 K (kcal/mol): -1390.891268752
Atomization energy at 298.15 K (kcal/mol): -1398.543113498
Atomization enthalpy at 298.15 K (kcal/mol): -1406.247041491
Atomization free energy at 298.15 K (kcal/mol): -1293.978778792