Molecule SMILES: OC1=CN=C(F)C(=N)O1
Rotational constants A, B, C (GHz): 3.2348, 1.44147, 0.99713
Dipole moment mu (Debye): 4.2596
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 1049.0233
Zero-point vibrational energy (Hartree): 0.07676
Internal energy at 0 K (Hartree): -513.929353
Internal energy at 298.15 K (Hartree): -513.922102
Enthalpy at 298.15 K (Hartree): -513.921157
Free energy at 298.15 K (Hartree): -513.961243
Heat capacity at 298.15 K (cal/mol K): 27.131
Atomization energy at 0 K (kcal/mol): -1271.230322524
Atomization energy at 298.15 K (kcal/mol): -1277.345397729
Atomization enthalpy at 298.15 K (kcal/mol): -1283.862706203
Atomization free energy at 298.15 K (kcal/mol): -1187.744015128