Molecule SMILES: c1c(c(n[nH]1)C=O)C#N
Rotational constants A, B, C (GHz): 2.25156, 1.62136, 0.94259
Dipole moment mu (Debye): 5.6617
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1114.3569
Zero-point vibrational energy (Hartree): 0.079394
Internal energy at 0 K (Hartree): -431.708571
Internal energy at 298.15 K (Hartree): -431.701267
Enthalpy at 298.15 K (Hartree): -431.700323
Free energy at 298.15 K (Hartree): -431.740915
Heat capacity at 298.15 K (cal/mol K): 25.872
Atomization energy at 0 K (kcal/mol): -1353.99499457
Atomization energy at 298.15 K (kcal/mol): -1360.077439307
Atomization enthalpy at 298.15 K (kcal/mol): -1366.59537529
Atomization free energy at 298.15 K (kcal/mol): -1270.910292934