Molecule SMILES: CC(O)CC(O)C(C)O
Rotational constants A, B, C (GHz): 3.28583, 0.80216, 0.75324
Dipole moment mu (Debye): 4.2378
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1643.6548
Zero-point vibrational energy (Hartree): 0.203169
Internal energy at 0 K (Hartree): -462.570385
Internal energy at 298.15 K (Hartree): -462.559403
Enthalpy at 298.15 K (Hartree): -462.558459
Free energy at 298.15 K (Hartree): -462.606248
Heat capacity at 298.15 K (cal/mol K): 40.954
Atomization energy at 0 K (kcal/mol): -2065.8813647461
Atomization energy at 298.15 K (kcal/mol): -2079.430539074
Atomization enthalpy at 298.15 K (kcal/mol): -2092.4714311121
Atomization free energy at 298.15 K (kcal/mol): -1911.876850948