Molecule SMILES: OC1=NC(F)=CC(=N)O1
Rotational constants A, B, C (GHz): 2.10176, 1.8474, 0.98319
Dipole moment mu (Debye): 2.5628
Isotropic polarizability alpha (Bohr^3): 62.28
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1061.0291
Zero-point vibrational energy (Hartree): 0.077885
Internal energy at 0 K (Hartree): -513.958792
Internal energy at 298.15 K (Hartree): -513.951873
Enthalpy at 298.15 K (Hartree): -513.950929
Free energy at 298.15 K (Hartree): -513.99042
Heat capacity at 298.15 K (cal/mol K): 26.185
Atomization energy at 0 K (kcal/mol): -1289.7035599751
Atomization energy at 298.15 K (kcal/mol): -1296.026968168
Atomization enthalpy at 298.15 K (kcal/mol): -1302.544904151
Atomization free energy at 298.15 K (kcal/mol): -1206.052845221