Molecule SMILES: FC1=CON=CC1=N
Rotational constants A, B, C (GHz): 3.37026, 2.28692, 1.36243
Dipole moment mu (Debye): 1.1002
Isotropic polarizability alpha (Bohr^3): 58.62
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 791.0759
Zero-point vibrational energy (Hartree): 0.072267
Internal energy at 0 K (Hartree): -438.642949
Internal energy at 298.15 K (Hartree): -438.636876
Enthalpy at 298.15 K (Hartree): -438.635931
Free energy at 298.15 K (Hartree): -438.673333
Heat capacity at 298.15 K (cal/mol K): 22.634
Atomization energy at 0 K (kcal/mol): -1132.033138599
Atomization energy at 298.15 K (kcal/mol): -1137.998866662
Atomization enthalpy at 298.15 K (kcal/mol): -1143.9238066401
Atomization free energy at 298.15 K (kcal/mol): -1056.984944726