Molecule SMILES: FC1=NON=CC1=N
Rotational constants A, B, C (GHz): 3.42393, 2.37679, 1.40292
Dipole moment mu (Debye): 1.4443
Isotropic polarizability alpha (Bohr^3): 54.65
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0913
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 760.5596
Zero-point vibrational energy (Hartree): 0.059784
Internal energy at 0 K (Hartree): -454.663499
Internal energy at 298.15 K (Hartree): -454.657535
Enthalpy at 298.15 K (Hartree): -454.656591
Free energy at 298.15 K (Hartree): -454.693809
Heat capacity at 298.15 K (cal/mol K): 21.984
Atomization energy at 0 K (kcal/mol): -996.324277205
Atomization energy at 298.15 K (kcal/mol): -1001.469223496
Atomization enthalpy at 298.15 K (kcal/mol): -1006.801794978
Atomization free energy at 298.15 K (kcal/mol): -927.607021633