Molecule SMILES: C1C23COC12COC3
Rotational constants A, B, C (GHz): 3.85345, 2.22233, 2.03074
Dipole moment mu (Debye): 1.2205
Isotropic polarizability alpha (Bohr^3): 62.93
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 730.1255
Zero-point vibrational energy (Hartree): 0.132347
Internal energy at 0 K (Hartree): -383.67762
Internal energy at 298.15 K (Hartree): -383.671522
Enthalpy at 298.15 K (Hartree): -383.670578
Free energy at 298.15 K (Hartree): -383.707484
Heat capacity at 298.15 K (cal/mol K): 24.572
Atomization energy at 0 K (kcal/mol): -1547.215055814
Atomization energy at 298.15 K (kcal/mol): -1557.60911489
Atomization enthalpy at 298.15 K (kcal/mol): -1566.499662402
Atomization free energy at 298.15 K (kcal/mol): -1438.942142918