Molecule SMILES: C1C2OC3COC2C13
Rotational constants A, B, C (GHz): 4.02424, 2.51946, 2.27899
Dipole moment mu (Debye): 1.8542
Isotropic polarizability alpha (Bohr^3): 62.69
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 676.4698
Zero-point vibrational energy (Hartree): 0.13402
Internal energy at 0 K (Hartree): -383.716105
Internal energy at 298.15 K (Hartree): -383.710827
Enthalpy at 298.15 K (Hartree): -383.709883
Free energy at 298.15 K (Hartree): -383.745166
Heat capacity at 298.15 K (cal/mol K): 22.479
Atomization energy at 0 K (kcal/mol): -1571.3647396791
Atomization energy at 298.15 K (kcal/mol): -1582.273356135
Atomization enthalpy at 298.15 K (kcal/mol): -1591.163903647
Atomization free energy at 298.15 K (kcal/mol): -1462.587937056