Molecule SMILES: OC12CC3C(CC1)OC23
Rotational constants A, B, C (GHz): 2.7169, 1.81502, 1.6584
Dipole moment mu (Debye): 2.5305
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 915.9261
Zero-point vibrational energy (Hartree): 0.161317
Internal energy at 0 K (Hartree): -423.000893
Internal energy at 298.15 K (Hartree): -422.993918
Enthalpy at 298.15 K (Hartree): -422.992973
Free energy at 298.15 K (Hartree): -423.031656
Heat capacity at 298.15 K (cal/mol K): 29.555
Atomization energy at 0 K (kcal/mol): -1845.8811019091
Atomization energy at 298.15 K (kcal/mol): -1858.391121333
Atomization enthalpy at 298.15 K (kcal/mol): -1869.059401842
Atomization free energy at 298.15 K (kcal/mol): -1715.6742394271