Molecule SMILES: COC(=O)CC(O)CO
Rotational constants A, B, C (GHz): 3.14754, 0.87523, 0.71815
Dipole moment mu (Debye): 2.0699
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1558.2871
Zero-point vibrational energy (Hartree): 0.156716
Internal energy at 0 K (Hartree): -497.323815
Internal energy at 298.15 K (Hartree): -497.313312
Enthalpy at 298.15 K (Hartree): -497.312368
Free energy at 298.15 K (Hartree): -497.360486
Heat capacity at 298.15 K (cal/mol K): 36.483
Atomization energy at 0 K (kcal/mol): -1775.1658576811
Atomization energy at 298.15 K (kcal/mol): -1785.4607703351
Atomization enthalpy at 298.15 K (kcal/mol): -1796.1296783531
Atomization free energy at 298.15 K (kcal/mol): -1648.154271027