Molecule SMILES: CC1OC2CC1C1OC21
Rotational constants A, B, C (GHz): 2.94967, 1.72132, 1.5365
Dipole moment mu (Debye): 1.2936
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 944.7264
Zero-point vibrational energy (Hartree): 0.161686
Internal energy at 0 K (Hartree): -423.01182
Internal energy at 298.15 K (Hartree): -423.004938
Enthalpy at 298.15 K (Hartree): -423.003994
Free energy at 298.15 K (Hartree): -423.042716
Heat capacity at 298.15 K (cal/mol K): 28.805
Atomization energy at 0 K (kcal/mol): -1852.7378927521
Atomization energy at 298.15 K (kcal/mol): -1865.3062705131
Atomization enthalpy at 298.15 K (kcal/mol): -1875.975178531
Atomization free energy at 298.15 K (kcal/mol): -1722.614488967