Molecule SMILES: OC1=CC(F)=NOC1=N
Rotational constants A, B, C (GHz): 3.28692, 1.40027, 0.98195
Dipole moment mu (Debye): 1.6657
Isotropic polarizability alpha (Bohr^3): 62.66
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1057.7465
Zero-point vibrational energy (Hartree): 0.077144
Internal energy at 0 K (Hartree): -513.898079
Internal energy at 298.15 K (Hartree): -513.891166
Enthalpy at 298.15 K (Hartree): -513.890222
Free energy at 298.15 K (Hartree): -513.929592
Heat capacity at 298.15 K (cal/mol K): 26.349
Atomization energy at 0 K (kcal/mol): -1251.6056060581
Atomization energy at 298.15 K (kcal/mol): -1257.932779305
Atomization enthalpy at 298.15 K (kcal/mol): -1264.450715288
Atomization free energy at 298.15 K (kcal/mol): -1167.882727769