Molecule SMILES: CC(C#C)C#CC(C)=O
Rotational constants A, B, C (GHz): 3.14456, 0.73327, 0.61641
Dipole moment mu (Debye): 2.9808
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1778.2534
Zero-point vibrational energy (Hartree): 0.131408
Internal energy at 0 K (Hartree): -384.64648
Internal energy at 298.15 K (Hartree): -384.635885
Enthalpy at 298.15 K (Hartree): -384.634941
Free energy at 298.15 K (Hartree): -384.684392
Heat capacity at 298.15 K (cal/mol K): 36.302
Atomization energy at 0 K (kcal/mol): -1760.5022273691
Atomization energy at 298.15 K (kcal/mol): -1768.9641862341
Atomization enthalpy at 298.15 K (kcal/mol): -1778.447102242
Atomization free energy at 298.15 K (kcal/mol): -1648.4084121721