Molecule SMILES: C#CCCCCOC=O
Rotational constants A, B, C (GHz): 9.28815, 0.42943, 0.42421
Dipole moment mu (Debye): 3.4874
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 2439.9184
Zero-point vibrational energy (Hartree): 0.156169
Internal energy at 0 K (Hartree): -423.017785
Internal energy at 298.15 K (Hartree): -423.007317
Enthalpy at 298.15 K (Hartree): -423.006373
Free energy at 298.15 K (Hartree): -423.055334
Heat capacity at 298.15 K (cal/mol K): 35.631
Atomization energy at 0 K (kcal/mol): -1856.4809839371
Atomization energy at 298.15 K (kcal/mol): -1866.799114424
Atomization enthalpy at 298.15 K (kcal/mol): -1877.468022442
Atomization free energy at 298.15 K (kcal/mol): -1730.532397529