Molecule SMILES: C1C2OC11COCC21
Rotational constants A, B, C (GHz): 4.22639, 2.14875, 1.88435
Dipole moment mu (Debye): 1.3873
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 742.6508
Zero-point vibrational energy (Hartree): 0.131929
Internal energy at 0 K (Hartree): -383.63294
Internal energy at 298.15 K (Hartree): -383.626897
Enthalpy at 298.15 K (Hartree): -383.625953
Free energy at 298.15 K (Hartree): -383.663029
Heat capacity at 298.15 K (cal/mol K): 24.332
Atomization energy at 0 K (kcal/mol): -1519.1779536941
Atomization energy at 298.15 K (kcal/mol): -1529.606525765
Atomization enthalpy at 298.15 K (kcal/mol): -1538.497073277
Atomization free energy at 298.15 K (kcal/mol): -1411.046230323