Molecule SMILES: CCC(=O)C#CCCO
Rotational constants A, B, C (GHz): 6.57857, 0.48032, 0.45263
Dipole moment mu (Debye): 2.1452
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 2383.97
Zero-point vibrational energy (Hartree): 0.155753
Internal energy at 0 K (Hartree): -423.016958
Internal energy at 298.15 K (Hartree): -423.005885
Enthalpy at 298.15 K (Hartree): -423.004941
Free energy at 298.15 K (Hartree): -423.055415
Heat capacity at 298.15 K (cal/mol K): 37.034
Atomization energy at 0 K (kcal/mol): -1855.9620339941
Atomization energy at 298.15 K (kcal/mol): -1865.900521536
Atomization enthalpy at 298.15 K (kcal/mol): -1876.569429554
Atomization free energy at 298.15 K (kcal/mol): -1730.583225758