Molecule SMILES: c1c(nc([nH]1)C#N)C=O
Rotational constants A, B, C (GHz): 4.60721, 1.00089, 0.82226
Dipole moment mu (Debye): 6.9483
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1259.43
Zero-point vibrational energy (Hartree): 0.079018
Internal energy at 0 K (Hartree): -431.723627
Internal energy at 298.15 K (Hartree): -431.716314
Enthalpy at 298.15 K (Hartree): -431.71537
Free energy at 298.15 K (Hartree): -431.755943
Heat capacity at 298.15 K (cal/mol K): 25.981
Atomization energy at 0 K (kcal/mol): -1363.4427700741
Atomization energy at 298.15 K (kcal/mol): -1369.51956723
Atomization enthalpy at 298.15 K (kcal/mol): -1376.037503213
Atomization free energy at 298.15 K (kcal/mol): -1280.3404981861