Molecule SMILES: c1c(nc(o1)C=O)C#N
Rotational constants A, B, C (GHz): 6.9608, 0.91379, 0.80775
Dipole moment mu (Debye): 2.0089
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.1024
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1265.4556
Zero-point vibrational energy (Hartree): 0.066367
Internal energy at 0 K (Hartree): -451.590349
Internal energy at 298.15 K (Hartree): -451.583206
Enthalpy at 298.15 K (Hartree): -451.582262
Free energy at 298.15 K (Hartree): -451.622539
Heat capacity at 298.15 K (cal/mol K): 24.835
Atomization energy at 0 K (kcal/mol): -1292.0805640671
Atomization energy at 298.15 K (kcal/mol): -1297.375485009
Atomization enthalpy at 298.15 K (kcal/mol): -1303.300424987
Atomization free energy at 298.15 K (kcal/mol): -1215.636790178