Molecule SMILES: c1c([nH]c(=O)[nH]1)CC#N
Rotational constants A, B, C (GHz): 3.859, 1.00534, 0.84924
Dipole moment mu (Debye): 5.0743
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1276.7138
Zero-point vibrational energy (Hartree): 0.102452
Internal energy at 0 K (Hartree): -432.939313
Internal energy at 298.15 K (Hartree): -432.931241
Enthalpy at 298.15 K (Hartree): -432.930297
Free energy at 298.15 K (Hartree): -432.972804
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1498.4450563341
Atomization energy at 298.15 K (kcal/mol): -1505.822679647
Atomization enthalpy at 298.15 K (kcal/mol): -1513.52660764
Atomization free energy at 298.15 K (kcal/mol): -1402.709145749