Molecule SMILES: OCC12CC3OC1C23O
Rotational constants A, B, C (GHz): 2.71638, 1.5462, 1.32783
Dipole moment mu (Debye): 1.846
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1007.0871
Zero-point vibrational energy (Hartree): 0.135644
Internal energy at 0 K (Hartree): -458.876125
Internal energy at 298.15 K (Hartree): -458.868295
Enthalpy at 298.15 K (Hartree): -458.867351
Free energy at 298.15 K (Hartree): -458.908297
Heat capacity at 298.15 K (cal/mol K): 30.652
Atomization energy at 0 K (kcal/mol): -1631.2548261481
Atomization energy at 298.15 K (kcal/mol): -1641.45059238
Atomization enthalpy at 298.15 K (kcal/mol): -1650.933508388
Atomization free energy at 298.15 K (kcal/mol): -1515.047061947