Molecule SMILES: c1c([nH]nc1C#N)C=O
Rotational constants A, B, C (GHz): 7.40151, 0.8839, 0.7896
Dipole moment mu (Debye): 3.5754
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): -0.091
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1300.8679
Zero-point vibrational energy (Hartree): 0.0795
Internal energy at 0 K (Hartree): -431.71304
Internal energy at 298.15 K (Hartree): -431.705791
Enthalpy at 298.15 K (Hartree): -431.704847
Free energy at 298.15 K (Hartree): -431.745222
Heat capacity at 298.15 K (cal/mol K): 25.689
Atomization energy at 0 K (kcal/mol): -1356.799332291
Atomization energy at 298.15 K (kcal/mol): -1362.916290023
Atomization enthalpy at 298.15 K (kcal/mol): -1369.434226006
Atomization free energy at 298.15 K (kcal/mol): -1273.6129741971