Molecule SMILES: C1CC23COC(CO2)C13
Rotational constants A, B, C (GHz): 2.81783, 1.8855, 1.6802
Dipole moment mu (Debye): 1.4475
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 902.2066
Zero-point vibrational energy (Hartree): 0.162394
Internal energy at 0 K (Hartree): -422.975647
Internal energy at 298.15 K (Hartree): -422.969144
Enthalpy at 298.15 K (Hartree): -422.968199
Free energy at 298.15 K (Hartree): -423.006089
Heat capacity at 298.15 K (cal/mol K): 27.871
Atomization energy at 0 K (kcal/mol): -1830.0390096951
Atomization energy at 298.15 K (kcal/mol): -1842.845213367
Atomization enthalpy at 298.15 K (kcal/mol): -1853.5134938761
Atomization free energy at 298.15 K (kcal/mol): -1699.630716824