Molecule SMILES: CC(C#CC#C)C(C)=O
Rotational constants A, B, C (GHz): 3.46724, 0.76303, 0.67211
Dipole moment mu (Debye): 1.8885
Isotropic polarizability alpha (Bohr^3): 91.61
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1646.2793
Zero-point vibrational energy (Hartree): 0.131511
Internal energy at 0 K (Hartree): -384.660993
Internal energy at 298.15 K (Hartree): -384.650612
Enthalpy at 298.15 K (Hartree): -384.649667
Free energy at 298.15 K (Hartree): -384.697778
Heat capacity at 298.15 K (cal/mol K): 36.4
Atomization energy at 0 K (kcal/mol): -1769.6092654861
Atomization energy at 298.15 K (kcal/mol): -1778.2055112771
Atomization enthalpy at 298.15 K (kcal/mol): -1787.687799776
Atomization free energy at 298.15 K (kcal/mol): -1656.8082476461