Molecule SMILES: CC(C)C(=O)C(O)CO
Rotational constants A, B, C (GHz): 2.63612, 0.92422, 0.8504
Dipole moment mu (Debye): 2.4808
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1489.3106
Zero-point vibrational energy (Hartree): 0.179633
Internal energy at 0 K (Hartree): -461.382941
Internal energy at 298.15 K (Hartree): -461.372146
Enthalpy at 298.15 K (Hartree): -461.371202
Free energy at 298.15 K (Hartree): -461.419662
Heat capacity at 298.15 K (cal/mol K): 38.575
Atomization energy at 0 K (kcal/mol): -1948.6011876641
Atomization energy at 298.15 K (kcal/mol): -1960.490600687
Atomization enthalpy at 298.15 K (kcal/mol): -1972.345500715
Atomization free energy at 298.15 K (kcal/mol): -1808.50603836