Molecule SMILES: CC12OC(C)(C)C1C2O
Rotational constants A, B, C (GHz): 2.21177, 1.71536, 1.19069
Dipole moment mu (Debye): 1.8183
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1133.5835
Zero-point vibrational energy (Hartree): 0.179797
Internal energy at 0 K (Hartree): -424.198744
Internal energy at 298.15 K (Hartree): -424.189211
Enthalpy at 298.15 K (Hartree): -424.188267
Free energy at 298.15 K (Hartree): -424.23204
Heat capacity at 298.15 K (cal/mol K): 37.147
Atomization energy at 0 K (kcal/mol): -1969.691765154
Atomization energy at 298.15 K (kcal/mol): -1982.373722044
Atomization enthalpy at 298.15 K (kcal/mol): -1994.228622072
Atomization free energy at 298.15 K (kcal/mol): -1827.7034211971