Molecule SMILES: OCCC1CC(CO)O1
Rotational constants A, B, C (GHz): 2.91688, 0.79842, 0.69994
Dipole moment mu (Debye): 2.0104
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1655.4797
Zero-point vibrational energy (Hartree): 0.181473
Internal energy at 0 K (Hartree): -461.336122
Internal energy at 298.15 K (Hartree): -461.326091
Enthalpy at 298.15 K (Hartree): -461.325147
Free energy at 298.15 K (Hartree): -461.372485
Heat capacity at 298.15 K (cal/mol K): 35.88
Atomization energy at 0 K (kcal/mol): -1919.2218437931
Atomization energy at 298.15 K (kcal/mol): -1931.5906736921
Atomization enthalpy at 298.15 K (kcal/mol): -1943.44557372
Atomization free energy at 298.15 K (kcal/mol): -1778.9020462671