Molecule SMILES: FC1=C(F)C(=N)N=CO1
Rotational constants A, B, C (GHz): 2.43522, 1.86797, 1.0571
Dipole moment mu (Debye): 3.4274
Isotropic polarizability alpha (Bohr^3): 58.13
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 978.6299
Zero-point vibrational energy (Hartree): 0.065295
Internal energy at 0 K (Hartree): -537.938492
Internal energy at 298.15 K (Hartree): -537.931644
Enthalpy at 298.15 K (Hartree): -537.9307
Free energy at 298.15 K (Hartree): -537.970158
Heat capacity at 298.15 K (cal/mol K): 25.062
Atomization energy at 0 K (kcal/mol): -1180.405297373
Atomization energy at 298.15 K (kcal/mol): -1185.884705961
Atomization enthalpy at 298.15 K (kcal/mol): -1191.809645939
Atomization free energy at 298.15 K (kcal/mol): -1103.551132598