Molecule SMILES: C(C=O)C#CC(=O)C=O
Rotational constants A, B, C (GHz): 3.41432, 0.69011, 0.59041
Dipole moment mu (Debye): 1.4084
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.1134
HOMO-LUMO gap (Hartree): 0.1545
Electronic spatial extent r2 (Bohr^2): 1737.6256
Zero-point vibrational energy (Hartree): 0.084485
Internal energy at 0 K (Hartree): -456.55086
Internal energy at 298.15 K (Hartree): -456.541268
Enthalpy at 298.15 K (Hartree): -456.540324
Free energy at 298.15 K (Hartree): -456.588288
Heat capacity at 298.15 K (cal/mol K): 30.68
Atomization energy at 0 K (kcal/mol): -1427.8333510911
Atomization energy at 298.15 K (kcal/mol): -1433.3692354891
Atomization enthalpy at 298.15 K (kcal/mol): -1440.4801674771
Atomization free energy at 298.15 K (kcal/mol): -1341.665697738