Molecule SMILES: OC1C2OCC3OC2C13
Rotational constants A, B, C (GHz): 2.89164, 1.89901, 1.68104
Dipole moment mu (Debye): 0.6621
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 860.5007
Zero-point vibrational energy (Hartree): 0.138373
Internal energy at 0 K (Hartree): -458.909925
Internal energy at 298.15 K (Hartree): -458.903422
Enthalpy at 298.15 K (Hartree): -458.902478
Free energy at 298.15 K (Hartree): -458.940488
Heat capacity at 298.15 K (cal/mol K): 26.997
Atomization energy at 0 K (kcal/mol): -1652.4646303481
Atomization energy at 298.15 K (kcal/mol): -1663.493101023
Atomization enthalpy at 298.15 K (kcal/mol): -1672.976017031
Atomization free energy at 298.15 K (kcal/mol): -1535.247204166