Molecule SMILES: OCC(O)C(O)C1CO1
Rotational constants A, B, C (GHz): 3.66407, 0.88868, 0.78781
Dipole moment mu (Debye): 0.526
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1451.1552
Zero-point vibrational energy (Hartree): 0.157534
Internal energy at 0 K (Hartree): -497.261879
Internal energy at 298.15 K (Hartree): -497.252249
Enthalpy at 298.15 K (Hartree): -497.251304
Free energy at 298.15 K (Hartree): -497.29675
Heat capacity at 298.15 K (cal/mol K): 35.389
Atomization energy at 0 K (kcal/mol): -1736.3004602571
Atomization energy at 298.15 K (kcal/mol): -1747.143188268
Atomization enthalpy at 298.15 K (kcal/mol): -1757.811468777
Atomization free energy at 298.15 K (kcal/mol): -1608.1593574031