Molecule SMILES: OC1CC2OC3C(O2)C13
Rotational constants A, B, C (GHz): 2.96266, 1.76136, 1.56664
Dipole moment mu (Debye): 1.6198
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 899.2108
Zero-point vibrational energy (Hartree): 0.138275
Internal energy at 0 K (Hartree): -458.946253
Internal energy at 298.15 K (Hartree): -458.939485
Enthalpy at 298.15 K (Hartree): -458.93854
Free energy at 298.15 K (Hartree): -458.977555
Heat capacity at 298.15 K (cal/mol K): 27.437
Atomization energy at 0 K (kcal/mol): -1675.2607773001
Atomization energy at 298.15 K (kcal/mol): -1686.12295809
Atomization enthalpy at 298.15 K (kcal/mol): -1695.605246589
Atomization free energy at 298.15 K (kcal/mol): -1558.507080269