Molecule SMILES: CC12OCC3OC1C23
Rotational constants A, B, C (GHz): 3.75723, 2.44306, 1.8935
Dipole moment mu (Debye): 2.0771
Isotropic polarizability alpha (Bohr^3): 63.31
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 743.0299
Zero-point vibrational energy (Hartree): 0.131021
Internal energy at 0 K (Hartree): -383.692946
Internal energy at 298.15 K (Hartree): -383.686612
Enthalpy at 298.15 K (Hartree): -383.685667
Free energy at 298.15 K (Hartree): -383.723007
Heat capacity at 298.15 K (cal/mol K): 25.398
Atomization energy at 0 K (kcal/mol): -1556.8322587481
Atomization energy at 298.15 K (kcal/mol): -1567.0782257
Atomization enthalpy at 298.15 K (kcal/mol): -1575.968145703
Atomization free energy at 298.15 K (kcal/mol): -1448.682965125