Molecule SMILES: CC1=C(F)C(=N)C=NO1
Rotational constants A, B, C (GHz): 2.3175, 1.86854, 1.04117
Dipole moment mu (Debye): 1.4903
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1059.1175
Zero-point vibrational energy (Hartree): 0.099708
Internal energy at 0 K (Hartree): -477.944054
Internal energy at 298.15 K (Hartree): -477.936229
Enthalpy at 298.15 K (Hartree): -477.935284
Free energy at 298.15 K (Hartree): -477.976642
Heat capacity at 298.15 K (cal/mol K): 28.679
Atomization energy at 0 K (kcal/mol): -1416.788565182
Atomization energy at 298.15 K (kcal/mol): -1424.3211832181
Atomization enthalpy at 298.15 K (kcal/mol): -1432.0244837021
Atomization free energy at 298.15 K (kcal/mol): -1320.6253209681