Molecule SMILES: CC(C)(C(=O)CO)O
Rotational constants A, B, C (GHz): 3.25284, 1.41043, 1.26077
Dipole moment mu (Debye): 3.8748
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1046.2523
Zero-point vibrational energy (Hartree): 0.149467
Internal energy at 0 K (Hartree): -422.09598
Internal energy at 298.15 K (Hartree): -422.086229
Enthalpy at 298.15 K (Hartree): -422.085284
Free energy at 298.15 K (Hartree): -422.130619
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -1672.7212483771
Atomization energy at 298.15 K (kcal/mol): -1682.599495055
Atomization enthalpy at 298.15 K (kcal/mol): -1692.675407068
Atomization free energy at 298.15 K (kcal/mol): -1553.817705512