Molecule SMILES: OC(CC=O)C#CC#C
Rotational constants A, B, C (GHz): 4.68736, 0.58954, 0.53466
Dipole moment mu (Debye): 2.9712
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1924.2985
Zero-point vibrational energy (Hartree): 0.108134
Internal energy at 0 K (Hartree): -420.569835
Internal energy at 298.15 K (Hartree): -420.559853
Enthalpy at 298.15 K (Hartree): -420.558909
Free energy at 298.15 K (Hartree): -420.605959
Heat capacity at 298.15 K (cal/mol K): 34.469
Atomization energy at 0 K (kcal/mol): -1576.0735672151
Atomization energy at 298.15 K (kcal/mol): -1583.1424561
Atomization enthalpy at 298.15 K (kcal/mol): -1591.4393800981
Atomization free energy at 298.15 K (kcal/mol): -1475.972704026