Molecule SMILES: C1CC11COC2CC12
Rotational constants A, B, C (GHz): 3.90889, 1.92637, 1.60861
Dipole moment mu (Debye): 1.3945
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 853.8872
Zero-point vibrational energy (Hartree): 0.155251
Internal energy at 0 K (Hartree): -347.77327
Internal energy at 298.15 K (Hartree): -347.766527
Enthalpy at 298.15 K (Hartree): -347.765583
Free energy at 298.15 K (Hartree): -347.80394
Heat capacity at 298.15 K (cal/mol K): 27.256
Atomization energy at 0 K (kcal/mol): -1743.5695245131
Atomization energy at 298.15 K (kcal/mol): -1755.336573281
Atomization enthalpy at 298.15 K (kcal/mol): -1765.413112803
Atomization free energy at 298.15 K (kcal/mol): -1622.6874457711