Molecule SMILES: NC1=CC(F)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.14044, 1.81052, 0.98106
Dipole moment mu (Debye): 5.6053
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1081.6214
Zero-point vibrational energy (Hartree): 0.089457
Internal energy at 0 K (Hartree): -494.077948
Internal energy at 298.15 K (Hartree): -494.070368
Enthalpy at 298.15 K (Hartree): -494.069424
Free energy at 298.15 K (Hartree): -494.110201
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1352.204083884
Atomization energy at 298.15 K (kcal/mol): -1359.001261372
Atomization enthalpy at 298.15 K (kcal/mol): -1366.1121933601
Atomization free energy at 298.15 K (kcal/mol): -1262.207998122