Molecule SMILES: OC1CC11CCOCC1
Rotational constants A, B, C (GHz): 3.29557, 1.17218, 1.01401
Dipole moment mu (Debye): 2.3654
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1230.7905
Zero-point vibrational energy (Hartree): 0.183867
Internal energy at 0 K (Hartree): -424.21617
Internal energy at 298.15 K (Hartree): -424.207788
Enthalpy at 298.15 K (Hartree): -424.206844
Free energy at 298.15 K (Hartree): -424.248783
Heat capacity at 298.15 K (cal/mol K): 33.355
Atomization energy at 0 K (kcal/mol): -1980.626736988
Atomization energy at 298.15 K (kcal/mol): -1994.0309567371
Atomization enthalpy at 298.15 K (kcal/mol): -2005.885856765
Atomization free energy at 298.15 K (kcal/mol): -1838.2098043841