Molecule SMILES: C#CC(=O)C(=O)NC=O
Rotational constants A, B, C (GHz): 4.17815, 0.96366, 0.78305
Dipole moment mu (Debye): 3.1727
Isotropic polarizability alpha (Bohr^3): 65.77
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.114
HOMO-LUMO gap (Hartree): 0.1493
Electronic spatial extent r2 (Bohr^2): 1322.5233
Zero-point vibrational energy (Hartree): 0.074671
Internal energy at 0 K (Hartree): -472.63764
Internal energy at 298.15 K (Hartree): -472.62882
Enthalpy at 298.15 K (Hartree): -472.627876
Free energy at 298.15 K (Hartree): -472.672204
Heat capacity at 298.15 K (cal/mol K): 29.75
Atomization energy at 0 K (kcal/mol): -1333.684410767
Atomization energy at 298.15 K (kcal/mol): -1338.81555186
Atomization enthalpy at 298.15 K (kcal/mol): -1345.333487843
Atomization free energy at 298.15 K (kcal/mol): -1252.096945605