Molecule SMILES: CC(=O)NC(=O)CC#C
Rotational constants A, B, C (GHz): 5.31293, 0.75435, 0.66601
Dipole moment mu (Debye): 5.766
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1619.0714
Zero-point vibrational energy (Hartree): 0.120213
Internal energy at 0 K (Hartree): -437.907249
Internal energy at 298.15 K (Hartree): -437.897052
Enthalpy at 298.15 K (Hartree): -437.896108
Free energy at 298.15 K (Hartree): -437.944431
Heat capacity at 298.15 K (cal/mol K): 34.628
Atomization energy at 0 K (kcal/mol): -1638.857097683
Atomization energy at 298.15 K (kcal/mol): -1646.678997368
Atomization enthalpy at 298.15 K (kcal/mol): -1655.568917371
Atomization free energy at 298.15 K (kcal/mol): -1532.426551211