Molecule SMILES: CC(=O)OCC(O)CO
Rotational constants A, B, C (GHz): 4.27054, 0.77901, 0.70489
Dipole moment mu (Debye): 3.813
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1603.2654
Zero-point vibrational energy (Hartree): 0.156795
Internal energy at 0 K (Hartree): -497.332294
Internal energy at 298.15 K (Hartree): -497.322048
Enthalpy at 298.15 K (Hartree): -497.321103
Free energy at 298.15 K (Hartree): -497.368801
Heat capacity at 298.15 K (cal/mol K): 35.911
Atomization energy at 0 K (kcal/mol): -1780.4865064921
Atomization energy at 298.15 K (kcal/mol): -1790.942688959
Atomization enthalpy at 298.15 K (kcal/mol): -1801.610969468
Atomization free energy at 298.15 K (kcal/mol): -1653.3720083621