Molecule SMILES: CNC(=O)C(N)C#CC
Rotational constants A, B, C (GHz): 2.16689, 1.02418, 0.72059
Dipole moment mu (Debye): 4.1715
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1589.08
Zero-point vibrational energy (Hartree): 0.157504
Internal energy at 0 K (Hartree): -419.209458
Internal energy at 298.15 K (Hartree): -419.198233
Enthalpy at 298.15 K (Hartree): -419.197289
Free energy at 298.15 K (Hartree): -419.247658
Heat capacity at 298.15 K (cal/mol K): 37.756
Atomization energy at 0 K (kcal/mol): -1815.882406655
Atomization energy at 298.15 K (kcal/mol): -1825.72488532
Atomization enthalpy at 298.15 K (kcal/mol): -1836.393793338
Atomization free energy at 298.15 K (kcal/mol): -1689.98213844