Molecule SMILES: CC(C)(COCC=O)O
Rotational constants A, B, C (GHz): 4.13784, 0.64925, 0.63911
Dipole moment mu (Debye): 2.0645
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1814.7036
Zero-point vibrational energy (Hartree): 0.177215
Internal energy at 0 K (Hartree): -461.365595
Internal energy at 298.15 K (Hartree): -461.354407
Enthalpy at 298.15 K (Hartree): -461.353463
Free energy at 298.15 K (Hartree): -461.403054
Heat capacity at 298.15 K (cal/mol K): 39.13
Atomization energy at 0 K (kcal/mol): -1937.7164165501
Atomization energy at 298.15 K (kcal/mol): -1949.359218536
Atomization enthalpy at 298.15 K (kcal/mol): -1961.214118564
Atomization free energy at 298.15 K (kcal/mol): -1798.0843688881