Molecule SMILES: OC1=CN=C(F)OC1=N
Rotational constants A, B, C (GHz): 3.26707, 1.4263, 0.99285
Dipole moment mu (Debye): 1.5403
Isotropic polarizability alpha (Bohr^3): 62.29
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1049.7688
Zero-point vibrational energy (Hartree): 0.077436
Internal energy at 0 K (Hartree): -513.934842
Internal energy at 298.15 K (Hartree): -513.927749
Enthalpy at 298.15 K (Hartree): -513.926805
Free energy at 298.15 K (Hartree): -513.966565
Heat capacity at 298.15 K (cal/mol K): 26.664
Atomization energy at 0 K (kcal/mol): -1274.674719425
Atomization energy at 298.15 K (kcal/mol): -1280.888941052
Atomization enthalpy at 298.15 K (kcal/mol): -1287.406877035
Atomization free energy at 298.15 K (kcal/mol): -1191.083618026