Molecule SMILES: C#CC1=CC(=O)CC1=O
Rotational constants A, B, C (GHz): 3.19162, 1.2655, 0.9113
Dipole moment mu (Debye): 2.0072
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.1061
HOMO-LUMO gap (Hartree): 0.1485
Electronic spatial extent r2 (Bohr^2): 1171.4034
Zero-point vibrational energy (Hartree): 0.087676
Internal energy at 0 K (Hartree): -419.448366
Internal energy at 298.15 K (Hartree): -419.440541
Enthalpy at 298.15 K (Hartree): -419.439597
Free energy at 298.15 K (Hartree): -419.481139
Heat capacity at 298.15 K (cal/mol K): 28.713
Atomization energy at 0 K (kcal/mol): -1500.1932964081
Atomization energy at 298.15 K (kcal/mol): -1506.8386167181
Atomization enthalpy at 298.15 K (kcal/mol): -1513.949548706
Atomization free energy at 298.15 K (kcal/mol): -1411.360612332