Molecule SMILES: C#CCN(C=O)C(=O)N
Rotational constants A, B, C (GHz): 1.92525, 1.5701, 0.93849
Dipole moment mu (Debye): 4.4297
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1196.062
Zero-point vibrational energy (Hartree): 0.111384
Internal energy at 0 K (Hartree): -453.970542
Internal energy at 298.15 K (Hartree): -453.961474
Enthalpy at 298.15 K (Hartree): -453.96053
Free energy at 298.15 K (Hartree): -454.004765
Heat capacity at 298.15 K (cal/mol K): 32.708
Atomization energy at 0 K (kcal/mol): -1529.969853476
Atomization energy at 298.15 K (kcal/mol): -1537.611030569
Atomization enthalpy at 298.15 K (kcal/mol): -1545.907954567
Atomization free energy at 298.15 K (kcal/mol): -1428.05988184