Molecule SMILES: CC12OC3(C)CC1(O)C23
Rotational constants A, B, C (GHz): 2.74106, 1.635, 1.22078
Dipole moment mu (Debye): 0.5212
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1073.0166
Zero-point vibrational energy (Hartree): 0.156733
Internal energy at 0 K (Hartree): -422.97168
Internal energy at 298.15 K (Hartree): -422.962974
Enthalpy at 298.15 K (Hartree): -422.96203
Free energy at 298.15 K (Hartree): -423.004154
Heat capacity at 298.15 K (cal/mol K): 34.256
Atomization energy at 0 K (kcal/mol): -1827.5496814921
Atomization energy at 298.15 K (kcal/mol): -1838.9734828371
Atomization enthalpy at 298.15 K (kcal/mol): -1849.642390855
Atomization free energy at 298.15 K (kcal/mol): -1698.4164869091