Molecule SMILES: CC1COC11CCOC1
Rotational constants A, B, C (GHz): 2.9187, 1.27039, 1.16507
Dipole moment mu (Debye): 2.4923
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1176.2777
Zero-point vibrational energy (Hartree): 0.183022
Internal energy at 0 K (Hartree): -424.216759
Internal energy at 298.15 K (Hartree): -424.208044
Enthalpy at 298.15 K (Hartree): -424.207099
Free energy at 298.15 K (Hartree): -424.250651
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1980.9963397891
Atomization energy at 298.15 K (kcal/mol): -1994.191599041
Atomization enthalpy at 298.15 K (kcal/mol): -2006.0458715601
Atomization free energy at 298.15 K (kcal/mol): -1839.381991196