Molecule SMILES: C#CC#CCC(=O)C=O
Rotational constants A, B, C (GHz): 6.66816, 0.60548, 0.55693
Dipole moment mu (Debye): 0.5506
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.1077
HOMO-LUMO gap (Hartree): 0.1413
Electronic spatial extent r2 (Bohr^2): 1823.5753
Zero-point vibrational energy (Hartree): 0.084615
Internal energy at 0 K (Hartree): -419.384908
Internal energy at 298.15 K (Hartree): -419.375535
Enthalpy at 298.15 K (Hartree): -419.374591
Free energy at 298.15 K (Hartree): -419.420549
Heat capacity at 298.15 K (cal/mol K): 31.883
Atomization energy at 0 K (kcal/mol): -1460.3728302861
Atomization energy at 298.15 K (kcal/mol): -1466.046766664
Atomization enthalpy at 298.15 K (kcal/mol): -1473.157698652
Atomization free energy at 298.15 K (kcal/mol): -1373.339842022