Molecule SMILES: OC1C23CCC12OCO3
Rotational constants A, B, C (GHz): 2.81203, 1.65923, 1.54187
Dipole moment mu (Debye): 1.3518
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 934.7419
Zero-point vibrational energy (Hartree): 0.13611
Internal energy at 0 K (Hartree): -458.892341
Internal energy at 298.15 K (Hartree): -458.884908
Enthalpy at 298.15 K (Hartree): -458.883964
Free energy at 298.15 K (Hartree): -458.923805
Heat capacity at 298.15 K (cal/mol K): 29.462
Atomization energy at 0 K (kcal/mol): -1641.4305120921
Atomization energy at 298.15 K (kcal/mol): -1651.875399397
Atomization enthalpy at 298.15 K (kcal/mol): -1661.358315405
Atomization free energy at 298.15 K (kcal/mol): -1524.7784715191