Molecule SMILES: OCC1CC11COC1
Rotational constants A, B, C (GHz): 3.36942, 1.53442, 1.26696
Dipole moment mu (Debye): 2.9989
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1005.8621
Zero-point vibrational energy (Hartree): 0.153342
Internal energy at 0 K (Hartree): -384.890251
Internal energy at 298.15 K (Hartree): -384.882119
Enthalpy at 298.15 K (Hartree): -384.881175
Free energy at 298.15 K (Hartree): -384.923106
Heat capacity at 298.15 K (cal/mol K): 29.684
Atomization energy at 0 K (kcal/mol): -1680.300302079
Atomization energy at 298.15 K (kcal/mol): -1691.195113337
Atomization enthalpy at 298.15 K (kcal/mol): -1701.271652859
Atomization free energy at 298.15 K (kcal/mol): -1560.53330683