Molecule SMILES: OC1CC23CC(C2)OC13
Rotational constants A, B, C (GHz): 3.08897, 1.64251, 1.47015
Dipole moment mu (Debye): 2.6448
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 962.5167
Zero-point vibrational energy (Hartree): 0.160809
Internal energy at 0 K (Hartree): -422.951251
Internal energy at 298.15 K (Hartree): -422.944139
Enthalpy at 298.15 K (Hartree): -422.943194
Free energy at 298.15 K (Hartree): -422.982278
Heat capacity at 298.15 K (cal/mol K): 29.792
Atomization energy at 0 K (kcal/mol): -1814.7303001311
Atomization energy at 298.15 K (kcal/mol): -1827.1543508221
Atomization enthalpy at 298.15 K (kcal/mol): -1837.822631331
Atomization free energy at 298.15 K (kcal/mol): -1684.689100025