Molecule SMILES: C#CC#CCCCC=O
Rotational constants A, B, C (GHz): 7.44108, 0.43049, 0.41387
Dipole moment mu (Debye): 1.9961
Isotropic polarizability alpha (Bohr^3): 93.15
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 2461.7695
Zero-point vibrational energy (Hartree): 0.132262
Internal energy at 0 K (Hartree): -384.649131
Internal energy at 298.15 K (Hartree): -384.638956
Enthalpy at 298.15 K (Hartree): -384.638012
Free energy at 298.15 K (Hartree): -384.685878
Heat capacity at 298.15 K (cal/mol K): 34.953
Atomization energy at 0 K (kcal/mol): -1762.1657537281
Atomization energy at 298.15 K (kcal/mol): -1770.891266373
Atomization enthalpy at 298.15 K (kcal/mol): -1780.374182381
Atomization free energy at 298.15 K (kcal/mol): -1649.3408905461