Molecule SMILES: FC1=CC=NC(=N)O1
Rotational constants A, B, C (GHz): 3.88138, 2.03261, 1.33401
Dipole moment mu (Debye): 3.6891
Isotropic polarizability alpha (Bohr^3): 58.06
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 807.0827
Zero-point vibrational energy (Hartree): 0.072302
Internal energy at 0 K (Hartree): -438.709267
Internal energy at 298.15 K (Hartree): -438.703154
Enthalpy at 298.15 K (Hartree): -438.702209
Free energy at 298.15 K (Hartree): -438.739902
Heat capacity at 298.15 K (cal/mol K): 22.581
Atomization energy at 0 K (kcal/mol): -1173.648280461
Atomization energy at 298.15 K (kcal/mol): -1179.588908164
Atomization enthalpy at 298.15 K (kcal/mol): -1185.513848142
Atomization free energy at 298.15 K (kcal/mol): -1098.757591347