Molecule SMILES: OCC12CC3OC1C3O2
Rotational constants A, B, C (GHz): 3.68092, 1.37683, 1.32775
Dipole moment mu (Debye): 1.1477
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 996.895
Zero-point vibrational energy (Hartree): 0.136638
Internal energy at 0 K (Hartree): -458.900865
Internal energy at 298.15 K (Hartree): -458.893764
Enthalpy at 298.15 K (Hartree): -458.89282
Free energy at 298.15 K (Hartree): -458.932571
Heat capacity at 298.15 K (cal/mol K): 28.31
Atomization energy at 0 K (kcal/mol): -1646.7793988081
Atomization energy at 298.15 K (kcal/mol): -1657.432619101
Atomization enthalpy at 298.15 K (kcal/mol): -1666.915535109
Atomization free energy at 298.15 K (kcal/mol): -1530.279215413