Molecule SMILES: CC(C)C#CC(=O)C=O
Rotational constants A, B, C (GHz): 2.93814, 0.78004, 0.63203
Dipole moment mu (Debye): 2.8582
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.1015
HOMO-LUMO gap (Hartree): 0.1551
Electronic spatial extent r2 (Bohr^2): 1738.954
Zero-point vibrational energy (Hartree): 0.131925
Internal energy at 0 K (Hartree): -421.821461
Internal energy at 298.15 K (Hartree): -421.811069
Enthalpy at 298.15 K (Hartree): -421.810125
Free energy at 298.15 K (Hartree): -421.859956
Heat capacity at 298.15 K (cal/mol K): 34.89
Atomization energy at 0 K (kcal/mol): -1733.6285269351
Atomization energy at 298.15 K (kcal/mol): -1742.2172426181
Atomization enthalpy at 298.15 K (kcal/mol): -1751.7001586261
Atomization free energy at 298.15 K (kcal/mol): -1621.6445258131