Molecule SMILES: CC#CC#CC(=O)C=O
Rotational constants A, B, C (GHz): 4.46641, 0.58228, 0.51679
Dipole moment mu (Debye): 3.8694
Isotropic polarizability alpha (Bohr^3): 93.78
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.1108
HOMO-LUMO gap (Hartree): 0.1492
Electronic spatial extent r2 (Bohr^2): 2018.6433
Zero-point vibrational energy (Hartree): 0.085406
Internal energy at 0 K (Hartree): -419.396451
Internal energy at 298.15 K (Hartree): -419.386673
Enthalpy at 298.15 K (Hartree): -419.385729
Free energy at 298.15 K (Hartree): -419.43457
Heat capacity at 298.15 K (cal/mol K): 31.387
Atomization energy at 0 K (kcal/mol): -1467.6161666731
Atomization energy at 298.15 K (kcal/mol): -1473.0359619061
Atomization enthalpy at 298.15 K (kcal/mol): -1480.1468938941
Atomization free energy at 298.15 K (kcal/mol): -1382.1381457111