Molecule SMILES: c1c[nH]nc1C(=O)C#N
Rotational constants A, B, C (GHz): 3.71821, 1.2517, 0.93645
Dipole moment mu (Debye): 6.9025
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): -0.091
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1126.5303
Zero-point vibrational energy (Hartree): 0.079546
Internal energy at 0 K (Hartree): -431.706805
Internal energy at 298.15 K (Hartree): -431.699548
Enthalpy at 298.15 K (Hartree): -431.698604
Free energy at 298.15 K (Hartree): -431.739242
Heat capacity at 298.15 K (cal/mol K): 25.738
Atomization energy at 0 K (kcal/mol): -1352.886813676
Atomization energy at 298.15 K (kcal/mol): -1358.998751336
Atomization enthalpy at 298.15 K (kcal/mol): -1365.516687319
Atomization free energy at 298.15 K (kcal/mol): -1269.860470377