Molecule SMILES: CC1OCC11CC1(C)C
Rotational constants A, B, C (GHz): 2.55126, 1.30102, 1.07299
Dipole moment mu (Debye): 1.846
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1265.4457
Zero-point vibrational energy (Hartree): 0.203665
Internal energy at 0 K (Hartree): -388.270562
Internal energy at 298.15 K (Hartree): -388.260595
Enthalpy at 298.15 K (Hartree): -388.259651
Free energy at 298.15 K (Hartree): -388.304896
Heat capacity at 298.15 K (cal/mol K): 37.794
Atomization energy at 0 K (kcal/mol): -2151.091439365
Atomization energy at 298.15 K (kcal/mol): -2165.2787903461
Atomization enthalpy at 298.15 K (kcal/mol): -2178.319682384
Atomization free energy at 298.15 K (kcal/mol): -1996.63951165