Molecule SMILES: C1C2OC11CCCCC21
Rotational constants A, B, C (GHz): 2.95865, 1.62551, 1.31892
Dipole moment mu (Debye): 2.1932
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1039.3639
Zero-point vibrational energy (Hartree): 0.185501
Internal energy at 0 K (Hartree): -387.037418
Internal energy at 298.15 K (Hartree): -387.030364
Enthalpy at 298.15 K (Hartree): -387.02942
Free energy at 298.15 K (Hartree): -387.068411
Heat capacity at 298.15 K (cal/mol K): 30.222
Atomization energy at 0 K (kcal/mol): -2005.1341009831
Atomization energy at 298.15 K (kcal/mol): -2019.372280193
Atomization enthalpy at 298.15 K (kcal/mol): -2031.227180221
Atomization free energy at 298.15 K (kcal/mol): -1861.956627471