Molecule SMILES: OCC(O)CC(=O)CO
Rotational constants A, B, C (GHz): 3.35085, 0.77233, 0.69482
Dipole moment mu (Debye): 3.2735
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1623.3804
Zero-point vibrational energy (Hartree): 0.155896
Internal energy at 0 K (Hartree): -497.301664
Internal energy at 298.15 K (Hartree): -497.29111
Enthalpy at 298.15 K (Hartree): -497.290165
Free energy at 298.15 K (Hartree): -497.338542
Heat capacity at 298.15 K (cal/mol K): 37.128
Atomization energy at 0 K (kcal/mol): -1761.2659058221
Atomization energy at 298.15 K (kcal/mol): -1771.528815517
Atomization enthalpy at 298.15 K (kcal/mol): -1782.197096026
Atomization free energy at 298.15 K (kcal/mol): -1634.3842135311