Molecule SMILES: C#CC(=O)CNCC=O
Rotational constants A, B, C (GHz): 5.30583, 0.63062, 0.60768
Dipole moment mu (Debye): 4.6652
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1760.1275
Zero-point vibrational energy (Hartree): 0.120211
Internal energy at 0 K (Hartree): -437.851681
Internal energy at 298.15 K (Hartree): -437.841681
Enthalpy at 298.15 K (Hartree): -437.840736
Free energy at 298.15 K (Hartree): -437.888497
Heat capacity at 298.15 K (cal/mol K): 33.746
Atomization energy at 0 K (kcal/mol): -1603.987677571
Atomization energy at 298.15 K (kcal/mol): -1611.933196529
Atomization enthalpy at 298.15 K (kcal/mol): -1620.822489023
Atomization free energy at 298.15 K (kcal/mol): -1497.327462805