Molecule SMILES: CC#CCCC(=O)OC
Rotational constants A, B, C (GHz): 6.70448, 0.5172, 0.48591
Dipole moment mu (Debye): 1.7416
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 2243.9882
Zero-point vibrational energy (Hartree): 0.155827
Internal energy at 0 K (Hartree): -423.043311
Internal energy at 298.15 K (Hartree): -423.032111
Enthalpy at 298.15 K (Hartree): -423.031167
Free energy at 298.15 K (Hartree): -423.083046
Heat capacity at 298.15 K (cal/mol K): 36.507
Atomization energy at 0 K (kcal/mol): -1872.4987786711
Atomization energy at 298.15 K (kcal/mol): -1882.35757257
Atomization enthalpy at 298.15 K (kcal/mol): -1893.026480588
Atomization free energy at 298.15 K (kcal/mol): -1747.921926937