Molecule SMILES: C1OC11CCOC1
Rotational constants A, B, C (GHz): 5.68874, 2.27659, 1.91785
Dipole moment mu (Debye): 2.3131
Isotropic polarizability alpha (Bohr^3): 56.37
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 686.9109
Zero-point vibrational energy (Hartree): 0.125921
Internal energy at 0 K (Hartree): -345.632413
Internal energy at 298.15 K (Hartree): -345.626201
Enthalpy at 298.15 K (Hartree): -345.625257
Free energy at 298.15 K (Hartree): -345.662883
Heat capacity at 298.15 K (cal/mol K): 23.074
Atomization energy at 0 K (kcal/mol): -1422.695307399
Atomization energy at 298.15 K (kcal/mol): -1432.128650196
Atomization enthalpy at 298.15 K (kcal/mol): -1440.426829212
Atomization free energy at 298.15 K (kcal/mol): -1323.929783362