Molecule SMILES: CC#CC#CCCC=O
Rotational constants A, B, C (GHz): 11.36164, 0.38837, 0.38061
Dipole moment mu (Debye): 2.8666
Isotropic polarizability alpha (Bohr^3): 99.25
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 2744.9227
Zero-point vibrational energy (Hartree): 0.132241
Internal energy at 0 K (Hartree): -384.661408
Internal energy at 298.15 K (Hartree): -384.650686
Enthalpy at 298.15 K (Hartree): -384.649742
Free energy at 298.15 K (Hartree): -384.701851
Heat capacity at 298.15 K (cal/mol K): 34.909
Atomization energy at 0 K (kcal/mol): -1769.8696817211
Atomization energy at 298.15 K (kcal/mol): -1778.2519469431
Atomization enthalpy at 298.15 K (kcal/mol): -1787.734862951
Atomization free energy at 298.15 K (kcal/mol): -1659.364091803