Molecule SMILES: CN(C=O)C(C#N)C#N
Rotational constants A, B, C (GHz): 2.23391, 1.21204, 0.95513
Dipole moment mu (Debye): 1.2131
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2938
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1220.6726
Zero-point vibrational energy (Hartree): 0.099406
Internal energy at 0 K (Hartree): -432.891607
Internal energy at 298.15 K (Hartree): -432.882309
Enthalpy at 298.15 K (Hartree): -432.881365
Free energy at 298.15 K (Hartree): -432.926634
Heat capacity at 298.15 K (cal/mol K): 31.159
Atomization energy at 0 K (kcal/mol): -1468.5091119801
Atomization energy at 298.15 K (kcal/mol): -1475.117409259
Atomization enthalpy at 298.15 K (kcal/mol): -1482.821337252
Atomization free energy at 298.15 K (kcal/mol): -1373.737055219