Molecule SMILES: CN=C1ON=NC(F)=C1
Rotational constants A, B, C (GHz): 4.07095, 1.13922, 0.89507
Dipole moment mu (Debye): 1.1291
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.1046
HOMO-LUMO gap (Hartree): 0.1503
Electronic spatial extent r2 (Bohr^2): 1189.1642
Zero-point vibrational energy (Hartree): 0.08626
Internal energy at 0 K (Hartree): -493.975444
Internal energy at 298.15 K (Hartree): -493.967415
Enthalpy at 298.15 K (Hartree): -493.966471
Free energy at 298.15 K (Hartree): -494.009146
Heat capacity at 298.15 K (cal/mol K): 28.152
Atomization energy at 0 K (kcal/mol): -1287.881901348
Atomization energy at 298.15 K (kcal/mol): -1294.3973272951
Atomization enthalpy at 298.15 K (kcal/mol): -1301.5082592831
Atomization free energy at 298.15 K (kcal/mol): -1198.795076127