Molecule SMILES: CC#CCC(=O)C(=O)C
Rotational constants A, B, C (GHz): 4.86427, 0.68387, 0.60622
Dipole moment mu (Debye): 0.4438
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0849
HOMO-LUMO gap (Hartree): 0.1525
Electronic spatial extent r2 (Bohr^2): 1815.0541
Zero-point vibrational energy (Hartree): 0.130668
Internal energy at 0 K (Hartree): -421.83685
Internal energy at 298.15 K (Hartree): -421.82592
Enthalpy at 298.15 K (Hartree): -421.824976
Free energy at 298.15 K (Hartree): -421.875904
Heat capacity at 298.15 K (cal/mol K): 35.761
Atomization energy at 0 K (kcal/mol): -1743.2852629361
Atomization energy at 298.15 K (kcal/mol): -1751.5363787771
Atomization enthalpy at 298.15 K (kcal/mol): -1761.019294785
Atomization free energy at 298.15 K (kcal/mol): -1631.652039345