Molecule SMILES: OC1=C(F)N=COC1=N
Rotational constants A, B, C (GHz): 2.47466, 1.86805, 1.06449
Dipole moment mu (Debye): 1.6852
Isotropic polarizability alpha (Bohr^3): 62.87
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 992.1157
Zero-point vibrational energy (Hartree): 0.077407
Internal energy at 0 K (Hartree): -513.932131
Internal energy at 298.15 K (Hartree): -513.924998
Enthalpy at 298.15 K (Hartree): -513.924054
Free energy at 298.15 K (Hartree): -513.96383
Heat capacity at 298.15 K (cal/mol K): 26.761
Atomization energy at 0 K (kcal/mol): -1272.9735425261
Atomization energy at 298.15 K (kcal/mol): -1279.162663793
Atomization enthalpy at 298.15 K (kcal/mol): -1285.680599776
Atomization free energy at 298.15 K (kcal/mol): -1189.3673809111