Molecule SMILES: COC(=O)CC#CC=O
Rotational constants A, B, C (GHz): 8.09844, 0.54223, 0.51142
Dipole moment mu (Debye): 4.648
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 2022.9777
Zero-point vibrational energy (Hartree): 0.108821
Internal energy at 0 K (Hartree): -457.768876
Internal energy at 298.15 K (Hartree): -457.758683
Enthalpy at 298.15 K (Hartree): -457.757739
Free energy at 298.15 K (Hartree): -457.807017
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -1564.2977333211
Atomization energy at 298.15 K (kcal/mol): -1571.2335902981
Atomization enthalpy at 298.15 K (kcal/mol): -1579.530514296
Atomization free energy at 298.15 K (kcal/mol): -1465.206532113