Molecule SMILES: C1CC11COCC2CC12
Rotational constants A, B, C (GHz): 2.66462, 1.6127, 1.21173
Dipole moment mu (Debye): 1.2304
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1096.6141
Zero-point vibrational energy (Hartree): 0.184919
Internal energy at 0 K (Hartree): -387.065117
Internal energy at 298.15 K (Hartree): -387.057414
Enthalpy at 298.15 K (Hartree): -387.05647
Free energy at 298.15 K (Hartree): -387.097087
Heat capacity at 298.15 K (cal/mol K): 31.485
Atomization energy at 0 K (kcal/mol): -2022.515472774
Atomization energy at 298.15 K (kcal/mol): -2036.3463986431
Atomization enthalpy at 298.15 K (kcal/mol): -2048.201298671
Atomization free energy at 298.15 K (kcal/mol): -1879.951075555