Molecule SMILES: Cc1c(nc([nH]1)O)C#N
Rotational constants A, B, C (GHz): 2.96382, 1.30451, 0.91098
Dipole moment mu (Debye): 6.3711
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1187.6197
Zero-point vibrational energy (Hartree): 0.102215
Internal energy at 0 K (Hartree): -432.93748
Internal energy at 298.15 K (Hartree): -432.929354
Enthalpy at 298.15 K (Hartree): -432.928409
Free energy at 298.15 K (Hartree): -432.970194
Heat capacity at 298.15 K (cal/mol K): 29.706
Atomization energy at 0 K (kcal/mol): -1497.294832337
Atomization energy at 298.15 K (kcal/mol): -1504.638570164
Atomization enthalpy at 298.15 K (kcal/mol): -1512.341870648
Atomization free energy at 298.15 K (kcal/mol): -1401.071347259