Molecule SMILES: COC(C)C(O)CO
Rotational constants A, B, C (GHz): 3.24378, 1.22252, 1.0703
Dipole moment mu (Debye): 3.4186
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1193.2673
Zero-point vibrational energy (Hartree): 0.174845
Internal energy at 0 K (Hartree): -423.263444
Internal energy at 298.15 K (Hartree): -423.253536
Enthalpy at 298.15 K (Hartree): -423.252592
Free energy at 298.15 K (Hartree): -423.298306
Heat capacity at 298.15 K (cal/mol K): 35.319
Atomization energy at 0 K (kcal/mol): -1777.4637956391
Atomization energy at 298.15 K (kcal/mol): -1789.020628892
Atomization enthalpy at 298.15 K (kcal/mol): -1800.283160424
Atomization free energy at 298.15 K (kcal/mol): -1645.3292255091