Molecule SMILES: FC1=NC(F)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.06475, 1.56347, 0.89267
Dipole moment mu (Debye): 2.2051
Isotropic polarizability alpha (Bohr^3): 56.3
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1113.7978
Zero-point vibrational energy (Hartree): 0.050254
Internal energy at 0 K (Hartree): -554.0353
Internal energy at 298.15 K (Hartree): -554.027132
Enthalpy at 298.15 K (Hartree): -554.026188
Free energy at 298.15 K (Hartree): -554.069856
Heat capacity at 298.15 K (cal/mol K): 27.341
Atomization energy at 0 K (kcal/mol): -1092.549017301
Atomization energy at 298.15 K (kcal/mol): -1096.3109337561
Atomization enthalpy at 298.15 K (kcal/mol): -1101.6428777291
Atomization free energy at 298.15 K (kcal/mol): -1023.885727503