Molecule SMILES: FC1=C(F)C(=N)OC=N1
Rotational constants A, B, C (GHz): 2.43409, 1.86904, 1.05723
Dipole moment mu (Debye): 3.0134
Isotropic polarizability alpha (Bohr^3): 58.84
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 977.9826
Zero-point vibrational energy (Hartree): 0.06501
Internal energy at 0 K (Hartree): -537.949706
Internal energy at 298.15 K (Hartree): -537.942863
Enthalpy at 298.15 K (Hartree): -537.941918
Free energy at 298.15 K (Hartree): -537.981328
Heat capacity at 298.15 K (cal/mol K): 25.143
Atomization energy at 0 K (kcal/mol): -1187.442183299
Atomization energy at 298.15 K (kcal/mol): -1192.924729432
Atomization enthalpy at 298.15 K (kcal/mol): -1198.849041901
Atomization free energy at 298.15 K (kcal/mol): -1110.560408128