Molecule SMILES: CN=c1cnonc1F
Rotational constants A, B, C (GHz): 2.59345, 1.55575, 0.97826
Dipole moment mu (Debye): 3.599
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0824
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1105.2288
Zero-point vibrational energy (Hartree): 0.086899
Internal energy at 0 K (Hartree): -493.94468
Internal energy at 298.15 K (Hartree): -493.93686
Enthalpy at 298.15 K (Hartree): -493.935916
Free energy at 298.15 K (Hartree): -493.977944
Heat capacity at 298.15 K (cal/mol K): 27.741
Atomization energy at 0 K (kcal/mol): -1268.577214472
Atomization energy at 298.15 K (kcal/mol): -1275.2237898
Atomization enthalpy at 298.15 K (kcal/mol): -1282.3347217881
Atomization free energy at 298.15 K (kcal/mol): -1179.215540309