Molecule SMILES: OC1CC2OCC1O2
Rotational constants A, B, C (GHz): 3.43322, 2.2147, 2.00571
Dipole moment mu (Debye): 2.3303
Isotropic polarizability alpha (Bohr^3): 58.49
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 741.2095
Zero-point vibrational energy (Hartree): 0.132939
Internal energy at 0 K (Hartree): -420.876247
Internal energy at 298.15 K (Hartree): -420.869894
Enthalpy at 298.15 K (Hartree): -420.86895
Free energy at 298.15 K (Hartree): -420.906583
Heat capacity at 298.15 K (cal/mol K): 25.168
Atomization energy at 0 K (kcal/mol): -1535.179433194
Atomization energy at 298.15 K (kcal/mol): -1545.412849966
Atomization enthalpy at 298.15 K (kcal/mol): -1554.303397478
Atomization free energy at 298.15 K (kcal/mol): -1426.946680874