Molecule SMILES: C(C#CC=O)C(=O)C=O
Rotational constants A, B, C (GHz): 6.14169, 0.57907, 0.53085
Dipole moment mu (Debye): 2.9172
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.1154
HOMO-LUMO gap (Hartree): 0.1544
Electronic spatial extent r2 (Bohr^2): 1887.4075
Zero-point vibrational energy (Hartree): 0.084439
Internal energy at 0 K (Hartree): -456.550438
Internal energy at 298.15 K (Hartree): -456.54078
Enthalpy at 298.15 K (Hartree): -456.539836
Free energy at 298.15 K (Hartree): -456.588049
Heat capacity at 298.15 K (cal/mol K): 30.714
Atomization energy at 0 K (kcal/mol): -1427.5685422931
Atomization energy at 298.15 K (kcal/mol): -1433.0630110971
Atomization enthalpy at 298.15 K (kcal/mol): -1440.173943085
Atomization free energy at 298.15 K (kcal/mol): -1341.515723087