Molecule SMILES: CC(=O)C(C)(C)CC=O
Rotational constants A, B, C (GHz): 2.87192, 1.01246, 0.93183
Dipole moment mu (Debye): 2.8008
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1360.1031
Zero-point vibrational energy (Hartree): 0.177684
Internal energy at 0 K (Hartree): -424.261199
Internal energy at 298.15 K (Hartree): -424.250196
Enthalpy at 298.15 K (Hartree): -424.249252
Free energy at 298.15 K (Hartree): -424.298149
Heat capacity at 298.15 K (cal/mol K): 38.916
Atomization energy at 0 K (kcal/mol): -2008.882839749
Atomization energy at 298.15 K (kcal/mol): -2020.6423584091
Atomization enthalpy at 298.15 K (kcal/mol): -2032.497258437
Atomization free energy at 298.15 K (kcal/mol): -1869.1874136781