Molecule SMILES: C(C#N)NCC(=O)C#N
Rotational constants A, B, C (GHz): 6.32696, 0.65387, 0.6244
Dipole moment mu (Debye): 2.0066
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.1064
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1653.0781
Zero-point vibrational energy (Hartree): 0.09943
Internal energy at 0 K (Hartree): -432.87661
Internal energy at 298.15 K (Hartree): -432.867279
Enthalpy at 298.15 K (Hartree): -432.866335
Free energy at 298.15 K (Hartree): -432.912436
Heat capacity at 298.15 K (cal/mol K): 31.062
Atomization energy at 0 K (kcal/mol): -1459.0983595071
Atomization energy at 298.15 K (kcal/mol): -1465.6859489891
Atomization enthalpy at 298.15 K (kcal/mol): -1473.389876982
Atomization free energy at 298.15 K (kcal/mol): -1364.827682437