Molecule SMILES: C1C2OCC3OC3C12
Rotational constants A, B, C (GHz): 3.38103, 2.58925, 1.83603
Dipole moment mu (Debye): 2.4461
Isotropic polarizability alpha (Bohr^3): 63.37
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 745.0142
Zero-point vibrational energy (Hartree): 0.1323
Internal energy at 0 K (Hartree): -383.702262
Internal energy at 298.15 K (Hartree): -383.69615
Enthalpy at 298.15 K (Hartree): -383.695206
Free energy at 298.15 K (Hartree): -383.732217
Heat capacity at 298.15 K (cal/mol K): 24.674
Atomization energy at 0 K (kcal/mol): -1562.6781325921
Atomization energy at 298.15 K (kcal/mol): -1573.063406542
Atomization enthalpy at 298.15 K (kcal/mol): -1581.953954054
Atomization free energy at 298.15 K (kcal/mol): -1454.462323015