Molecule SMILES: C#CC(=O)NC(=O)C=O
Rotational constants A, B, C (GHz): 2.89148, 1.07801, 0.78525
Dipole moment mu (Debye): 3.7529
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.1069
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1316.2429
Zero-point vibrational energy (Hartree): 0.07451
Internal energy at 0 K (Hartree): -472.635335
Internal energy at 298.15 K (Hartree): -472.626547
Enthalpy at 298.15 K (Hartree): -472.625602
Free energy at 298.15 K (Hartree): -472.669933
Heat capacity at 298.15 K (cal/mol K): 29.774
Atomization energy at 0 K (kcal/mol): -1332.238002522
Atomization energy at 298.15 K (kcal/mol): -1337.389223903
Atomization enthalpy at 298.15 K (kcal/mol): -1343.9065323771
Atomization free energy at 298.15 K (kcal/mol): -1250.6718726661