Molecule SMILES: CC(C)(CCO)CO
Rotational constants A, B, C (GHz): 3.89894, 0.98321, 0.96226
Dipole moment mu (Debye): 0.0065
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1317.9866
Zero-point vibrational energy (Hartree): 0.197173
Internal energy at 0 K (Hartree): -387.334938
Internal energy at 298.15 K (Hartree): -387.324212
Enthalpy at 298.15 K (Hartree): -387.323268
Free energy at 298.15 K (Hartree): -387.370367
Heat capacity at 298.15 K (cal/mol K): 38.446
Atomization energy at 0 K (kcal/mol): -1958.6601569341
Atomization energy at 298.15 K (kcal/mol): -1971.481420822
Atomization enthalpy at 298.15 K (kcal/mol): -1983.929944364
Atomization free energy at 298.15 K (kcal/mol): -1813.766446307