Molecule SMILES: C#CCC#CC(=O)CO
Rotational constants A, B, C (GHz): 5.70237, 0.56571, 0.51794
Dipole moment mu (Debye): 4.659
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 2003.1965
Zero-point vibrational energy (Hartree): 0.107985
Internal energy at 0 K (Hartree): -420.559036
Internal energy at 298.15 K (Hartree): -420.548745
Enthalpy at 298.15 K (Hartree): -420.547801
Free energy at 298.15 K (Hartree): -420.597469
Heat capacity at 298.15 K (cal/mol K): 34.459
Atomization energy at 0 K (kcal/mol): -1569.297097524
Atomization energy at 298.15 K (kcal/mol): -1576.172086128
Atomization enthalpy at 298.15 K (kcal/mol): -1584.469010126
Atomization free energy at 298.15 K (kcal/mol): -1470.645152616