Molecule SMILES: CC1OCC2(C)OCC12
Rotational constants A, B, C (GHz): 2.8012, 1.47453, 1.24828
Dipole moment mu (Debye): 2.2155
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1113.7718
Zero-point vibrational energy (Hartree): 0.182564
Internal energy at 0 K (Hartree): -424.22687
Internal energy at 298.15 K (Hartree): -424.218258
Enthalpy at 298.15 K (Hartree): -424.217314
Free energy at 298.15 K (Hartree): -424.25968
Heat capacity at 298.15 K (cal/mol K): 33.4
Atomization energy at 0 K (kcal/mol): -1987.3410832881
Atomization energy at 298.15 K (kcal/mol): -2000.600975967
Atomization enthalpy at 298.15 K (kcal/mol): -2012.455875995
Atomization free energy at 298.15 K (kcal/mol): -1845.0477699571