Molecule SMILES: CC(C)C#CC(=O)OC
Rotational constants A, B, C (GHz): 4.32625, 0.60394, 0.58587
Dipole moment mu (Debye): 2.2079
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1999.3075
Zero-point vibrational energy (Hartree): 0.156326
Internal energy at 0 K (Hartree): -423.036579
Internal energy at 298.15 K (Hartree): -423.025769
Enthalpy at 298.15 K (Hartree): -423.024825
Free energy at 298.15 K (Hartree): -423.074526
Heat capacity at 298.15 K (cal/mol K): 36.648
Atomization energy at 0 K (kcal/mol): -1868.2743880831
Atomization energy at 298.15 K (kcal/mol): -1878.377910492
Atomization enthalpy at 298.15 K (kcal/mol): -1889.04681851
Atomization free energy at 298.15 K (kcal/mol): -1742.575550257