Molecule SMILES: C1C2OCC11OCCC21
Rotational constants A, B, C (GHz): 3.3895, 1.65839, 1.42682
Dipole moment mu (Debye): 2.0601
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 957.2283
Zero-point vibrational energy (Hartree): 0.162419
Internal energy at 0 K (Hartree): -422.99136
Internal energy at 298.15 K (Hartree): -422.984562
Enthalpy at 298.15 K (Hartree): -422.983618
Free energy at 298.15 K (Hartree): -423.023287
Heat capacity at 298.15 K (cal/mol K): 27.865
Atomization energy at 0 K (kcal/mol): -1839.899058612
Atomization energy at 298.15 K (kcal/mol): -1852.520147129
Atomization enthalpy at 298.15 K (kcal/mol): -1863.189055147
Atomization free energy at 298.15 K (kcal/mol): -1710.4226166061