Molecule SMILES: OC1C2CC3(CC3)OC12
Rotational constants A, B, C (GHz): 3.49276, 1.31537, 1.27107
Dipole moment mu (Debye): 1.769
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1073.9669
Zero-point vibrational energy (Hartree): 0.159809
Internal energy at 0 K (Hartree): -422.990519
Internal energy at 298.15 K (Hartree): -422.982834
Enthalpy at 298.15 K (Hartree): -422.98189
Free energy at 298.15 K (Hartree): -423.022643
Heat capacity at 298.15 K (cal/mol K): 31.131
Atomization energy at 0 K (kcal/mol): -1839.3713235431
Atomization energy at 298.15 K (kcal/mol): -1851.4358115771
Atomization enthalpy at 298.15 K (kcal/mol): -1862.104719595
Atomization free energy at 298.15 K (kcal/mol): -1710.0185008101