Molecule SMILES: FC1=C(F)C=NC(=N)O1
Rotational constants A, B, C (GHz): 3.07023, 1.45568, 0.98748
Dipole moment mu (Debye): 2.4825
Isotropic polarizability alpha (Bohr^3): 59.7
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0798
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1036.3489
Zero-point vibrational energy (Hartree): 0.06407
Internal energy at 0 K (Hartree): -537.937882
Internal energy at 298.15 K (Hartree): -537.930876
Enthalpy at 298.15 K (Hartree): -537.929932
Free energy at 298.15 K (Hartree): -537.969905
Heat capacity at 298.15 K (cal/mol K): 25.624
Atomization energy at 0 K (kcal/mol): -1180.022516883
Atomization energy at 298.15 K (kcal/mol): -1185.4027790491
Atomization enthalpy at 298.15 K (kcal/mol): -1191.327719027
Atomization free energy at 298.15 K (kcal/mol): -1103.3923728211