Molecule SMILES: CCCC#CC(=O)OC
Rotational constants A, B, C (GHz): 5.22947, 0.52117, 0.47957
Dipole moment mu (Debye): 2.5307
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 2305.4522
Zero-point vibrational energy (Hartree): 0.156553
Internal energy at 0 K (Hartree): -423.036163
Internal energy at 298.15 K (Hartree): -423.025355
Enthalpy at 298.15 K (Hartree): -423.02441
Free energy at 298.15 K (Hartree): -423.074425
Heat capacity at 298.15 K (cal/mol K): 36.086
Atomization energy at 0 K (kcal/mol): -1868.0133443391
Atomization energy at 298.15 K (kcal/mol): -1878.1181217661
Atomization enthalpy at 298.15 K (kcal/mol): -1888.786402275
Atomization free energy at 298.15 K (kcal/mol): -1742.5121718481