Molecule SMILES: FC1=CC=NOC1=N
Rotational constants A, B, C (GHz): 3.39988, 2.35058, 1.38975
Dipole moment mu (Debye): 2.9323
Isotropic polarizability alpha (Bohr^3): 58.2
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0778
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 780.5364
Zero-point vibrational energy (Hartree): 0.071941
Internal energy at 0 K (Hartree): -438.657238
Internal energy at 298.15 K (Hartree): -438.651096
Enthalpy at 298.15 K (Hartree): -438.650152
Free energy at 298.15 K (Hartree): -438.687747
Heat capacity at 298.15 K (cal/mol K): 22.771
Atomization energy at 0 K (kcal/mol): -1140.9996147
Atomization energy at 298.15 K (kcal/mol): -1146.922044642
Atomization enthalpy at 298.15 K (kcal/mol): -1152.847612129
Atomization free energy at 298.15 K (kcal/mol): -1066.029859452