Molecule SMILES: CC#CC(C)(CO)C=O
Rotational constants A, B, C (GHz): 2.27084, 0.99895, 0.8551
Dipole moment mu (Debye): 3.202
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1468.7656
Zero-point vibrational energy (Hartree): 0.154305
Internal energy at 0 K (Hartree): -423.005345
Internal energy at 298.15 K (Hartree): -422.993876
Enthalpy at 298.15 K (Hartree): -422.992932
Free energy at 298.15 K (Hartree): -423.044046
Heat capacity at 298.15 K (cal/mol K): 38.503
Atomization energy at 0 K (kcal/mol): -1848.674771977
Atomization energy at 298.15 K (kcal/mol): -1858.3647659551
Atomization enthalpy at 298.15 K (kcal/mol): -1869.033673973
Atomization free energy at 298.15 K (kcal/mol): -1723.4490759371