Molecule SMILES: CC(=O)C(O)C#CC#C
Rotational constants A, B, C (GHz): 3.18988, 0.79863, 0.68745
Dipole moment mu (Debye): 2.8857
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1586.9778
Zero-point vibrational energy (Hartree): 0.108128
Internal energy at 0 K (Hartree): -420.585539
Internal energy at 298.15 K (Hartree): -420.575624
Enthalpy at 298.15 K (Hartree): -420.57468
Free energy at 298.15 K (Hartree): -420.621762
Heat capacity at 298.15 K (cal/mol K): 34.61
Atomization energy at 0 K (kcal/mol): -1585.927968551
Atomization energy at 298.15 K (kcal/mol): -1593.0389005391
Atomization enthalpy at 298.15 K (kcal/mol): -1601.335824537
Atomization free energy at 298.15 K (kcal/mol): -1485.889228753