Molecule SMILES: COC1(C)COC1(C)C
Rotational constants A, B, C (GHz): 2.34675, 1.32993, 1.25458
Dipole moment mu (Debye): 1.9113
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1206.6611
Zero-point vibrational energy (Hartree): 0.201836
Internal energy at 0 K (Hartree): -425.410329
Internal energy at 298.15 K (Hartree): -425.39958
Enthalpy at 298.15 K (Hartree): -425.398636
Free energy at 298.15 K (Hartree): -425.445749
Heat capacity at 298.15 K (cal/mol K): 39.734
Atomization energy at 0 K (kcal/mol): -2102.120637005
Atomization energy at 298.15 K (kcal/mol): -2115.8166484391
Atomization enthalpy at 298.15 K (kcal/mol): -2128.857540477
Atomization free energy at 298.15 K (kcal/mol): -1948.094160392