Molecule SMILES: CCCC(=O)C#CC#C
Rotational constants A, B, C (GHz): 4.78821, 0.56894, 0.51331
Dipole moment mu (Debye): 2.8294
Isotropic polarizability alpha (Bohr^3): 95.24
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0766
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 2088.599
Zero-point vibrational energy (Hartree): 0.131933
Internal energy at 0 K (Hartree): -384.65821
Internal energy at 298.15 K (Hartree): -384.647897
Enthalpy at 298.15 K (Hartree): -384.646953
Free energy at 298.15 K (Hartree): -384.695012
Heat capacity at 298.15 K (cal/mol K): 35.621
Atomization energy at 0 K (kcal/mol): -1767.862907939
Atomization energy at 298.15 K (kcal/mol): -1776.5018243421
Atomization enthalpy at 298.15 K (kcal/mol): -1785.98474035
Atomization free energy at 298.15 K (kcal/mol): -1655.0725577521