Molecule SMILES: CCC(=O)C(C)(C)O
Rotational constants A, B, C (GHz): 3.1823, 1.38987, 1.24249
Dipole moment mu (Debye): 2.466
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1108.9287
Zero-point vibrational energy (Hartree): 0.172599
Internal energy at 0 K (Hartree): -386.172343
Internal energy at 298.15 K (Hartree): -386.162089
Enthalpy at 298.15 K (Hartree): -386.161145
Free energy at 298.15 K (Hartree): -386.207618
Heat capacity at 298.15 K (cal/mol K): 36.868
Atomization energy at 0 K (kcal/mol): -1856.9729509931
Atomization energy at 298.15 K (kcal/mol): -1868.313293641
Atomization enthalpy at 298.15 K (kcal/mol): -1879.575825173
Atomization free energy at 298.15 K (kcal/mol): -1725.353565752