Molecule SMILES: CC#CCCC(=O)C#C
Rotational constants A, B, C (GHz): 4.69065, 0.57157, 0.5143
Dipole moment mu (Debye): 2.8899
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 2068.5923
Zero-point vibrational energy (Hartree): 0.131438
Internal energy at 0 K (Hartree): -384.649635
Internal energy at 298.15 K (Hartree): -384.638923
Enthalpy at 298.15 K (Hartree): -384.637979
Free energy at 298.15 K (Hartree): -384.688098
Heat capacity at 298.15 K (cal/mol K): 35.787
Atomization energy at 0 K (kcal/mol): -1762.4820182641
Atomization energy at 298.15 K (kcal/mol): -1770.8705585761
Atomization enthalpy at 298.15 K (kcal/mol): -1780.353474584
Atomization free energy at 298.15 K (kcal/mol): -1650.7339605261