Molecule SMILES: c1c(c(on1)C#N)C=O
Rotational constants A, B, C (GHz): 2.32564, 1.58515, 0.94265
Dipole moment mu (Debye): 1.1391
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2908
LUMO energy (Hartree): -0.1114
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1100.7592
Zero-point vibrational energy (Hartree): 0.065874
Internal energy at 0 K (Hartree): -451.551456
Internal energy at 298.15 K (Hartree): -451.544233
Enthalpy at 298.15 K (Hartree): -451.543289
Free energy at 298.15 K (Hartree): -451.583807
Heat capacity at 298.15 K (cal/mol K): 25.085
Atomization energy at 0 K (kcal/mol): -1267.67485653
Atomization energy at 298.15 K (kcal/mol): -1272.9195767521
Atomization enthalpy at 298.15 K (kcal/mol): -1278.8445167301
Atomization free energy at 298.15 K (kcal/mol): -1191.33211159