Molecule SMILES: OC1CC11CCCOC1
Rotational constants A, B, C (GHz): 3.25672, 1.18882, 1.02367
Dipole moment mu (Debye): 1.3002
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1227.7009
Zero-point vibrational energy (Hartree): 0.183899
Internal energy at 0 K (Hartree): -424.215494
Internal energy at 298.15 K (Hartree): -424.207097
Enthalpy at 298.15 K (Hartree): -424.206153
Free energy at 298.15 K (Hartree): -424.248136
Heat capacity at 298.15 K (cal/mol K): 33.328
Atomization energy at 0 K (kcal/mol): -1980.202540904
Atomization energy at 298.15 K (kcal/mol): -1993.597348018
Atomization enthalpy at 298.15 K (kcal/mol): -2005.452248046
Atomization free energy at 298.15 K (kcal/mol): -1837.803806061