Molecule SMILES: C#CCC(=O)NCC=O
Rotational constants A, B, C (GHz): 2.64619, 0.86928, 0.68532
Dipole moment mu (Debye): 3.3622
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1565.2426
Zero-point vibrational energy (Hartree): 0.120798
Internal energy at 0 K (Hartree): -437.88982
Internal energy at 298.15 K (Hartree): -437.879956
Enthalpy at 298.15 K (Hartree): -437.879012
Free energy at 298.15 K (Hartree): -437.926536
Heat capacity at 298.15 K (cal/mol K): 33.814
Atomization energy at 0 K (kcal/mol): -1627.920243322
Atomization energy at 298.15 K (kcal/mol): -1635.951103504
Atomization enthalpy at 298.15 K (kcal/mol): -1644.841023507
Atomization free energy at 298.15 K (kcal/mol): -1521.197277656