Molecule SMILES: c1c(c(n[nH]1)CO)C#N
Rotational constants A, B, C (GHz): 2.0091, 1.76649, 0.99341
Dipole moment mu (Debye): 5.87
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1117.6982
Zero-point vibrational energy (Hartree): 0.103046
Internal energy at 0 K (Hartree): -432.897654
Internal energy at 298.15 K (Hartree): -432.889617
Enthalpy at 298.15 K (Hartree): -432.888673
Free energy at 298.15 K (Hartree): -432.931571
Heat capacity at 298.15 K (cal/mol K): 28.584
Atomization energy at 0 K (kcal/mol): -1472.303658903
Atomization energy at 298.15 K (kcal/mol): -1479.703245031
Atomization enthalpy at 298.15 K (kcal/mol): -1487.407173024
Atomization free energy at 298.15 K (kcal/mol): -1376.835067152