Molecule SMILES: FC1=C(F)C(=N)C=NO1
Rotational constants A, B, C (GHz): 2.34849, 1.88129, 1.04454
Dipole moment mu (Debye): 1.7577
Isotropic polarizability alpha (Bohr^3): 59.82
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.074
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 989.3622
Zero-point vibrational energy (Hartree): 0.064194
Internal energy at 0 K (Hartree): -537.884315
Internal energy at 298.15 K (Hartree): -537.877361
Enthalpy at 298.15 K (Hartree): -537.876417
Free energy at 298.15 K (Hartree): -537.916054
Heat capacity at 298.15 K (cal/mol K): 25.503
Atomization energy at 0 K (kcal/mol): -1146.4087422801
Atomization energy at 298.15 K (kcal/mol): -1151.821634914
Atomization enthalpy at 298.15 K (kcal/mol): -1157.746574892
Atomization free energy at 298.15 K (kcal/mol): -1069.6003856621