Molecule SMILES: CC12CC3OC1(C)C23
Rotational constants A, B, C (GHz): 2.79236, 2.71154, 1.70593
Dipole moment mu (Debye): 1.7559
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 825.9958
Zero-point vibrational energy (Hartree): 0.153007
Internal energy at 0 K (Hartree): -347.749544
Internal energy at 298.15 K (Hartree): -347.742143
Enthalpy at 298.15 K (Hartree): -347.741199
Free energy at 298.15 K (Hartree): -347.780591
Heat capacity at 298.15 K (cal/mol K): 29.111
Atomization energy at 0 K (kcal/mol): -1728.6812459791
Atomization energy at 298.15 K (kcal/mol): -1740.0353938251
Atomization enthalpy at 298.15 K (kcal/mol): -1750.111933347
Atomization free energy at 298.15 K (kcal/mol): -1608.0357381301