Molecule SMILES: CN=C1ON=C(F)C=C1
Rotational constants A, B, C (GHz): 4.77976, 1.06188, 0.87355
Dipole moment mu (Debye): 2.3037
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0808
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1227.729
Zero-point vibrational energy (Hartree): 0.099196
Internal energy at 0 K (Hartree): -477.944213
Internal energy at 298.15 K (Hartree): -477.936328
Enthalpy at 298.15 K (Hartree): -477.935383
Free energy at 298.15 K (Hartree): -477.977208
Heat capacity at 298.15 K (cal/mol K): 28.513
Atomization energy at 0 K (kcal/mol): -1416.888339113
Atomization energy at 298.15 K (kcal/mol): -1424.383306609
Atomization enthalpy at 298.15 K (kcal/mol): -1432.086607093
Atomization free energy at 298.15 K (kcal/mol): -1320.980491062