Molecule SMILES: CC#CC(=O)C1CC1O
Rotational constants A, B, C (GHz): 4.22109, 0.76464, 0.72368
Dipole moment mu (Debye): 4.1073
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1610.4537
Zero-point vibrational energy (Hartree): 0.133385
Internal energy at 0 K (Hartree): -421.805657
Internal energy at 298.15 K (Hartree): -421.796072
Enthalpy at 298.15 K (Hartree): -421.795128
Free energy at 298.15 K (Hartree): -421.842413
Heat capacity at 298.15 K (cal/mol K): 33.668
Atomization energy at 0 K (kcal/mol): -1723.7113746991
Atomization energy at 298.15 K (kcal/mol): -1732.806490145
Atomization enthalpy at 298.15 K (kcal/mol): -1742.289406153
Atomization free energy at 298.15 K (kcal/mol): -1610.6361354261