Molecule SMILES: OCCC(O)C(O)CO
Rotational constants A, B, C (GHz): 3.73906, 0.69003, 0.60681
Dipole moment mu (Debye): 2.1315
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1807.7637
Zero-point vibrational energy (Hartree): 0.179504
Internal energy at 0 K (Hartree): -498.479392
Internal energy at 298.15 K (Hartree): -498.468127
Enthalpy at 298.15 K (Hartree): -498.467183
Free energy at 298.15 K (Hartree): -498.516323
Heat capacity at 298.15 K (cal/mol K): 39.92
Atomization energy at 0 K (kcal/mol): -1872.4492054601
Atomization energy at 298.15 K (kcal/mol): -1884.043061744
Atomization enthalpy at 298.15 K (kcal/mol): -1895.897961772
Atomization free energy at 298.15 K (kcal/mol): -1732.229809374