Molecule SMILES: CC(=O)C(C)(C(=O)C)O
Rotational constants A, B, C (GHz): 1.99808, 1.44908, 1.28296
Dipole moment mu (Debye): 0.5822
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1140.0644
Zero-point vibrational energy (Hartree): 0.15408
Internal energy at 0 K (Hartree): -460.212086
Internal energy at 298.15 K (Hartree): -460.201527
Enthalpy at 298.15 K (Hartree): -460.200583
Free energy at 298.15 K (Hartree): -460.247695
Heat capacity at 298.15 K (cal/mol K): 37.943
Atomization energy at 0 K (kcal/mol): -1841.7307573831
Atomization energy at 298.15 K (kcal/mol): -1851.9911570421
Atomization enthalpy at 298.15 K (kcal/mol): -1862.66006506
Atomization free energy at 298.15 K (kcal/mol): -1714.3087798431