Molecule SMILES: NC1=C(F)C=NOC1=N
Rotational constants A, B, C (GHz): 2.37737, 1.86369, 1.04507
Dipole moment mu (Debye): 2.71
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1021.0319
Zero-point vibrational energy (Hartree): 0.088801
Internal energy at 0 K (Hartree): -494.014226
Internal energy at 298.15 K (Hartree): -494.006603
Enthalpy at 298.15 K (Hartree): -494.005659
Free energy at 298.15 K (Hartree): -494.04626
Heat capacity at 298.15 K (cal/mol K): 28.798
Atomization energy at 0 K (kcal/mol): -1312.217955386
Atomization energy at 298.15 K (kcal/mol): -1318.988149987
Atomization enthalpy at 298.15 K (kcal/mol): -1326.099081975
Atomization free energy at 298.15 K (kcal/mol): -1222.084445153