Molecule SMILES: NC(C#N)C1=CON=C1
Rotational constants A, B, C (GHz): 3.33909, 1.1953, 0.91081
Dipole moment mu (Debye): 3.6673
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1185.0584
Zero-point vibrational energy (Hartree): 0.102448
Internal energy at 0 K (Hartree): -432.85679
Internal energy at 298.15 K (Hartree): -432.848935
Enthalpy at 298.15 K (Hartree): -432.847991
Free energy at 298.15 K (Hartree): -432.890085
Heat capacity at 298.15 K (cal/mol K): 28.171
Atomization energy at 0 K (kcal/mol): -1446.661131127
Atomization energy at 298.15 K (kcal/mol): -1454.174923893
Atomization enthalpy at 298.15 K (kcal/mol): -1461.878851886
Atomization free energy at 298.15 K (kcal/mol): -1350.802228778