Molecule SMILES: CC(C)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.59141, 1.72959, 1.47955
Dipole moment mu (Debye): 1.7024
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 952.1084
Zero-point vibrational energy (Hartree): 0.176203
Internal energy at 0 K (Hartree): -348.94791
Internal energy at 298.15 K (Hartree): -348.939823
Enthalpy at 298.15 K (Hartree): -348.938878
Free energy at 298.15 K (Hartree): -348.980186
Heat capacity at 298.15 K (cal/mol K): 31.311
Atomization energy at 0 K (kcal/mol): -1852.815076359
Atomization energy at 298.15 K (kcal/mol): -1865.5158585191
Atomization enthalpy at 298.15 K (kcal/mol): -1876.777762542
Atomization free energy at 298.15 K (kcal/mol): -1719.5698152991