Molecule SMILES: C1C2OCC3CCC3C12
Rotational constants A, B, C (GHz): 2.8462, 1.66936, 1.27131
Dipole moment mu (Debye): 1.2524
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1050.5375
Zero-point vibrational energy (Hartree): 0.185924
Internal energy at 0 K (Hartree): -387.06351
Internal energy at 298.15 K (Hartree): -387.056277
Enthalpy at 298.15 K (Hartree): -387.055333
Free energy at 298.15 K (Hartree): -387.094923
Heat capacity at 298.15 K (cal/mol K): 30.275
Atomization energy at 0 K (kcal/mol): -2021.5070658111
Atomization energy at 298.15 K (kcal/mol): -2035.6329209101
Atomization enthalpy at 298.15 K (kcal/mol): -2047.487820938
Atomization free energy at 298.15 K (kcal/mol): -1878.593146079