Molecule SMILES: c1c(nc[nH]1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.75242, 1.24027, 0.93217
Dipole moment mu (Debye): 8.161
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0866
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1129.7592
Zero-point vibrational energy (Hartree): 0.079523
Internal energy at 0 K (Hartree): -431.726111
Internal energy at 298.15 K (Hartree): -431.718849
Enthalpy at 298.15 K (Hartree): -431.717904
Free energy at 298.15 K (Hartree): -431.758554
Heat capacity at 298.15 K (cal/mol K): 25.765
Atomization energy at 0 K (kcal/mol): -1365.00150243
Atomization energy at 298.15 K (kcal/mol): -1371.110302545
Atomization enthalpy at 298.15 K (kcal/mol): -1377.627611019
Atomization free energy at 298.15 K (kcal/mol): -1281.9789241851