Molecule SMILES: OC12CC1C1(CC1)OC2
Rotational constants A, B, C (GHz): 3.37565, 1.31238, 1.22376
Dipole moment mu (Debye): 1.3674
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1094.9768
Zero-point vibrational energy (Hartree): 0.159086
Internal energy at 0 K (Hartree): -422.996264
Internal energy at 298.15 K (Hartree): -422.988299
Enthalpy at 298.15 K (Hartree): -422.987355
Free energy at 298.15 K (Hartree): -423.028284
Heat capacity at 298.15 K (cal/mol K): 32.184
Atomization energy at 0 K (kcal/mol): -1842.9763627481
Atomization energy at 298.15 K (kcal/mol): -1854.865148262
Atomization enthalpy at 298.15 K (kcal/mol): -1865.53405628
Atomization free energy at 298.15 K (kcal/mol): -1713.5582790791