Molecule SMILES: CC12OC1C1(C)OCC21
Rotational constants A, B, C (GHz): 2.85081, 1.54067, 1.36186
Dipole moment mu (Debye): 3.0287
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1044.3083
Zero-point vibrational energy (Hartree): 0.157471
Internal energy at 0 K (Hartree): -422.968643
Internal energy at 298.15 K (Hartree): -422.960392
Enthalpy at 298.15 K (Hartree): -422.959448
Free energy at 298.15 K (Hartree): -423.000869
Heat capacity at 298.15 K (cal/mol K): 32.358
Atomization energy at 0 K (kcal/mol): -1825.6439366591
Atomization energy at 298.15 K (kcal/mol): -1837.3532545991
Atomization enthalpy at 298.15 K (kcal/mol): -1848.022162617
Atomization free energy at 298.15 K (kcal/mol): -1696.3551198441