Molecule SMILES: OC12CC3OC1CCC23
Rotational constants A, B, C (GHz): 2.35806, 2.15717, 1.69492
Dipole moment mu (Debye): 0.9756
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 898.3709
Zero-point vibrational energy (Hartree): 0.161858
Internal energy at 0 K (Hartree): -423.017169
Internal energy at 298.15 K (Hartree): -423.010249
Enthalpy at 298.15 K (Hartree): -423.009305
Free energy at 298.15 K (Hartree): -423.047948
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1856.0944383931
Atomization energy at 298.15 K (kcal/mol): -1868.6389708121
Atomization enthalpy at 298.15 K (kcal/mol): -1879.30787883
Atomization free energy at 298.15 K (kcal/mol): -1725.8976160551