Molecule SMILES: CC(=O)CC(C)(C)C=O
Rotational constants A, B, C (GHz): 2.47178, 1.0807, 0.90746
Dipole moment mu (Debye): 0.5351
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1384.6235
Zero-point vibrational energy (Hartree): 0.17729
Internal energy at 0 K (Hartree): -424.268623
Internal energy at 298.15 K (Hartree): -424.257526
Enthalpy at 298.15 K (Hartree): -424.256582
Free energy at 298.15 K (Hartree): -424.306191
Heat capacity at 298.15 K (cal/mol K): 39.007
Atomization energy at 0 K (kcal/mol): -2013.5414665651
Atomization energy at 298.15 K (kcal/mol): -2025.241999379
Atomization enthalpy at 298.15 K (kcal/mol): -2037.096899407
Atomization free energy at 298.15 K (kcal/mol): -1874.2338410561