Molecule SMILES: c1c([nH]c(n1)O)CC#N
Rotational constants A, B, C (GHz): 3.84429, 1.01612, 0.84589
Dipole moment mu (Debye): 2.5336
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1276.7459
Zero-point vibrational energy (Hartree): 0.102628
Internal energy at 0 K (Hartree): -432.923858
Internal energy at 298.15 K (Hartree): -432.915916
Enthalpy at 298.15 K (Hartree): -432.914972
Free energy at 298.15 K (Hartree): -432.957279
Heat capacity at 298.15 K (cal/mol K): 28.832
Atomization energy at 0 K (kcal/mol): -1488.746904739
Atomization energy at 298.15 K (kcal/mol): -1496.2061042221
Atomization enthalpy at 298.15 K (kcal/mol): -1503.910032215
Atomization free energy at 298.15 K (kcal/mol): -1392.967068524