Molecule SMILES: CN=C1N=CON=C1F
Rotational constants A, B, C (GHz): 2.64467, 1.59879, 1.00256
Dipole moment mu (Debye): 2.4278
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1084.176
Zero-point vibrational energy (Hartree): 0.088123
Internal energy at 0 K (Hartree): -493.997457
Internal energy at 298.15 K (Hartree): -493.989804
Enthalpy at 298.15 K (Hartree): -493.98886
Free energy at 298.15 K (Hartree): -494.030298
Heat capacity at 298.15 K (cal/mol K): 27.156
Atomization energy at 0 K (kcal/mol): -1301.695256965
Atomization energy at 298.15 K (kcal/mol): -1308.446626296
Atomization enthalpy at 298.15 K (kcal/mol): -1315.557558284
Atomization free energy at 298.15 K (kcal/mol): -1212.068146495