Molecule SMILES: c1c(c([nH]n1)C=O)C#N
Rotational constants A, B, C (GHz): 2.36046, 1.57134, 0.94336
Dipole moment mu (Debye): 2.4078
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2876
LUMO energy (Hartree): -0.0986
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1112.641
Zero-point vibrational energy (Hartree): 0.079736
Internal energy at 0 K (Hartree): -431.715141
Internal energy at 298.15 K (Hartree): -431.707907
Enthalpy at 298.15 K (Hartree): -431.706963
Free energy at 298.15 K (Hartree): -431.747382
Heat capacity at 298.15 K (cal/mol K): 25.632
Atomization energy at 0 K (kcal/mol): -1358.1177287001
Atomization energy at 298.15 K (kcal/mol): -1364.244099067
Atomization enthalpy at 298.15 K (kcal/mol): -1370.76203505
Atomization free energy at 298.15 K (kcal/mol): -1274.9683936371