Molecule SMILES: C1CC11OCCC2CC12
Rotational constants A, B, C (GHz): 2.73959, 1.63091, 1.24528
Dipole moment mu (Debye): 1.2679
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1082.7053
Zero-point vibrational energy (Hartree): 0.184589
Internal energy at 0 K (Hartree): -387.070575
Internal energy at 298.15 K (Hartree): -387.062862
Enthalpy at 298.15 K (Hartree): -387.061918
Free energy at 298.15 K (Hartree): -387.102476
Heat capacity at 298.15 K (cal/mol K): 31.75
Atomization energy at 0 K (kcal/mol): -2025.9404168961
Atomization energy at 298.15 K (kcal/mol): -2039.765067675
Atomization enthalpy at 298.15 K (kcal/mol): -2051.619967703
Atomization free energy at 298.15 K (kcal/mol): -1883.332721556