Molecule SMILES: C1C2CC11CCOCC21
Rotational constants A, B, C (GHz): 3.07755, 1.61508, 1.33475
Dipole moment mu (Debye): 1.1567
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1028.4868
Zero-point vibrational energy (Hartree): 0.186477
Internal energy at 0 K (Hartree): -387.039286
Internal energy at 298.15 K (Hartree): -387.032446
Enthalpy at 298.15 K (Hartree): -387.031502
Free energy at 298.15 K (Hartree): -387.070079
Heat capacity at 298.15 K (cal/mol K): 29.46
Atomization energy at 0 K (kcal/mol): -2006.3062877951
Atomization energy at 298.15 K (kcal/mol): -2020.6787539311
Atomization enthalpy at 298.15 K (kcal/mol): -2032.533653959
Atomization free energy at 298.15 K (kcal/mol): -1863.0033124831