Molecule SMILES: C1C2OC11CCC3C2C13
Rotational constants A, B, C (GHz): 3.03164, 2.07669, 1.70811
Dipole moment mu (Debye): 1.8943
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 863.9936
Zero-point vibrational energy (Hartree): 0.161473
Internal energy at 0 K (Hartree): -385.750279
Internal energy at 298.15 K (Hartree): -385.744117
Enthalpy at 298.15 K (Hartree): -385.743173
Free energy at 298.15 K (Hartree): -385.780154
Heat capacity at 298.15 K (cal/mol K): 27.915
Atomization energy at 0 K (kcal/mol): -1825.294414146
Atomization energy at 298.15 K (kcal/mol): -1838.315225896
Atomization enthalpy at 298.15 K (kcal/mol): -1848.984133914
Atomization free energy at 298.15 K (kcal/mol): -1694.786347344