Molecule SMILES: OC1C2OC2C2OC12
Rotational constants A, B, C (GHz): 3.15118, 2.75745, 1.93115
Dipole moment mu (Debye): 3.2556
Isotropic polarizability alpha (Bohr^3): 54.92
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 701.0756
Zero-point vibrational energy (Hartree): 0.107836
Internal energy at 0 K (Hartree): -419.625517
Internal energy at 298.15 K (Hartree): -419.619413
Enthalpy at 298.15 K (Hartree): -419.618468
Free energy at 298.15 K (Hartree): -419.655592
Heat capacity at 298.15 K (cal/mol K): 24.045
Atomization energy at 0 K (kcal/mol): -1378.1867215381
Atomization energy at 298.15 K (kcal/mol): -1386.799282563
Atomization enthalpy at 298.15 K (kcal/mol): -1394.503210556
Atomization free energy at 298.15 K (kcal/mol): -1283.161151141