Molecule SMILES: CC#CC(C)(C)CC=O
Rotational constants A, B, C (GHz): 3.11913, 0.76658, 0.72816
Dipole moment mu (Debye): 2.8949
Isotropic polarizability alpha (Bohr^3): 89.13
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1675.1009
Zero-point vibrational energy (Hartree): 0.177765
Internal energy at 0 K (Hartree): -387.083698
Internal energy at 298.15 K (Hartree): -387.072158
Enthalpy at 298.15 K (Hartree): -387.071214
Free energy at 298.15 K (Hartree): -387.122978
Heat capacity at 298.15 K (cal/mol K): 39.558
Atomization energy at 0 K (kcal/mol): -2034.1752175031
Atomization energy at 298.15 K (kcal/mol): -2045.5983913391
Atomization enthalpy at 298.15 K (kcal/mol): -2057.453291367
Atomization free energy at 298.15 K (kcal/mol): -1896.1979110741