Molecule SMILES: OCC1(O)C2OC1C2O
Rotational constants A, B, C (GHz): 2.92311, 1.41815, 1.11728
Dipole moment mu (Debye): 3.6942
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1083.0092
Zero-point vibrational energy (Hartree): 0.134737
Internal energy at 0 K (Hartree): -496.014565
Internal energy at 298.15 K (Hartree): -496.006399
Enthalpy at 298.15 K (Hartree): -496.005455
Free energy at 298.15 K (Hartree): -496.047005
Heat capacity at 298.15 K (cal/mol K): 32.122
Atomization energy at 0 K (kcal/mol): -1581.4513193451
Atomization energy at 298.15 K (kcal/mol): -1591.435615044
Atomization enthalpy at 298.15 K (kcal/mol): -1600.918531052
Atomization free energy at 298.15 K (kcal/mol): -1465.1557038841