Molecule SMILES: OCCC(O)CO
Rotational constants A, B, C (GHz): 7.20468, 1.10715, 1.011
Dipole moment mu (Debye): 2.2295
Isotropic polarizability alpha (Bohr^3): 56.91
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1118.4464
Zero-point vibrational energy (Hartree): 0.146825
Internal energy at 0 K (Hartree): -383.976576
Internal energy at 298.15 K (Hartree): -383.967904
Enthalpy at 298.15 K (Hartree): -383.96696
Free energy at 298.15 K (Hartree): -384.009816
Heat capacity at 298.15 K (cal/mol K): 30.491
Atomization energy at 0 K (kcal/mol): -1501.6422146891
Atomization energy at 298.15 K (kcal/mol): -1511.308363325
Atomization enthalpy at 298.15 K (kcal/mol): -1520.792534351
Atomization free energy at 298.15 K (kcal/mol): -1390.9879051381