Molecule SMILES: OC1CC2OC3C2OC13
Rotational constants A, B, C (GHz): 2.71773, 1.97114, 1.76919
Dipole moment mu (Debye): 1.7371
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 847.8142
Zero-point vibrational energy (Hartree): 0.13871
Internal energy at 0 K (Hartree): -458.921466
Internal energy at 298.15 K (Hartree): -458.915203
Enthalpy at 298.15 K (Hartree): -458.914258
Free energy at 298.15 K (Hartree): -458.951775
Heat capacity at 298.15 K (cal/mol K): 26.628
Atomization energy at 0 K (kcal/mol): -1659.7067117171
Atomization energy at 298.15 K (kcal/mol): -1670.885784552
Atomization enthalpy at 298.15 K (kcal/mol): -1680.368073051
Atomization free energy at 298.15 K (kcal/mol): -1542.329898249