Molecule SMILES: OCC1OC2C3OC2C13
Rotational constants A, B, C (GHz): 4.76829, 1.16008, 1.08886
Dipole moment mu (Debye): 0.5578
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1106.4445
Zero-point vibrational energy (Hartree): 0.136559
Internal energy at 0 K (Hartree): -458.882929
Internal energy at 298.15 K (Hartree): -458.875828
Enthalpy at 298.15 K (Hartree): -458.874884
Free energy at 298.15 K (Hartree): -458.914669
Heat capacity at 298.15 K (cal/mol K): 28.116
Atomization energy at 0 K (kcal/mol): -1635.5243973841
Atomization energy at 298.15 K (kcal/mol): -1646.1776176771
Atomization enthalpy at 298.15 K (kcal/mol): -1655.660533685
Atomization free energy at 298.15 K (kcal/mol): -1519.045549295