Molecule SMILES: OCC1(CC2CO2)CO1
Rotational constants A, B, C (GHz): 3.14895, 0.97988, 0.83262
Dipole moment mu (Debye): 0.8677
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3442
Electronic spatial extent r2 (Bohr^2): 1388.6116
Zero-point vibrational energy (Hartree): 0.157638
Internal energy at 0 K (Hartree): -460.110019
Internal energy at 298.15 K (Hartree): -460.100879
Enthalpy at 298.15 K (Hartree): -460.099935
Free energy at 298.15 K (Hartree): -460.144844
Heat capacity at 298.15 K (cal/mol K): 33.395
Atomization energy at 0 K (kcal/mol): -1777.6827962801
Atomization energy at 298.15 K (kcal/mol): -1788.8336312101
Atomization enthalpy at 298.15 K (kcal/mol): -1799.5025392281
Atomization free energy at 298.15 K (kcal/mol): -1649.768851684