Molecule SMILES: C1OC11CCCOC1
Rotational constants A, B, C (GHz): 3.79287, 1.83766, 1.47136
Dipole moment mu (Debye): 2.5377
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 892.8262
Zero-point vibrational energy (Hartree): 0.155417
Internal energy at 0 K (Hartree): -384.927212
Internal energy at 298.15 K (Hartree): -384.920237
Enthalpy at 298.15 K (Hartree): -384.919293
Free energy at 298.15 K (Hartree): -384.958206
Heat capacity at 298.15 K (cal/mol K): 27.41
Atomization energy at 0 K (kcal/mol): -1703.4936622281
Atomization energy at 298.15 K (kcal/mol): -1715.114501399
Atomization enthalpy at 298.15 K (kcal/mol): -1725.191040921
Atomization free energy at 298.15 K (kcal/mol): -1582.5588727301