Molecule SMILES: NC1=NC(F)=CC(=N)O1
Rotational constants A, B, C (GHz): 2.09997, 1.83731, 0.98009
Dipole moment mu (Debye): 4.5712
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1082.1154
Zero-point vibrational energy (Hartree): 0.08952
Internal energy at 0 K (Hartree): -494.083996
Internal energy at 298.15 K (Hartree): -494.076438
Enthalpy at 298.15 K (Hartree): -494.075493
Free energy at 298.15 K (Hartree): -494.116106
Heat capacity at 298.15 K (cal/mol K): 28.437
Atomization energy at 0 K (kcal/mol): -1355.999258316
Atomization energy at 298.15 K (kcal/mol): -1362.810241002
Atomization enthalpy at 298.15 K (kcal/mol): -1369.920545481
Atomization free energy at 298.15 K (kcal/mol): -1265.913438767