Molecule SMILES: CC#CC(=O)NCC=O
Rotational constants A, B, C (GHz): 4.5895, 0.59678, 0.5491
Dipole moment mu (Debye): 4.6524
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1957.9063
Zero-point vibrational energy (Hartree): 0.120817
Internal energy at 0 K (Hartree): -437.896715
Internal energy at 298.15 K (Hartree): -437.886259
Enthalpy at 298.15 K (Hartree): -437.885314
Free energy at 298.15 K (Hartree): -437.93531
Heat capacity at 298.15 K (cal/mol K): 34.021
Atomization energy at 0 K (kcal/mol): -1632.246917877
Atomization energy at 298.15 K (kcal/mol): -1639.906292731
Atomization enthalpy at 298.15 K (kcal/mol): -1648.795585225
Atomization free energy at 298.15 K (kcal/mol): -1526.7030416221