Molecule SMILES: C(=O)C#CC(=O)NC=O
Rotational constants A, B, C (GHz): 6.41598, 0.59756, 0.55632
Dipole moment mu (Debye): 4.1296
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0994
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1813.7699
Zero-point vibrational energy (Hartree): 0.074675
Internal energy at 0 K (Hartree): -472.632275
Internal energy at 298.15 K (Hartree): -472.62303
Enthalpy at 298.15 K (Hartree): -472.622086
Free energy at 298.15 K (Hartree): -472.668622
Heat capacity at 298.15 K (cal/mol K): 29.426
Atomization energy at 0 K (kcal/mol): -1330.317824982
Atomization energy at 298.15 K (kcal/mol): -1335.1822747501
Atomization enthalpy at 298.15 K (kcal/mol): -1341.7002107331
Atomization free energy at 298.15 K (kcal/mol): -1249.849208367