Molecule SMILES: CC(C)C12CC3C(O1)C23
Rotational constants A, B, C (GHz): 3.14617, 1.38222, 1.24187
Dipole moment mu (Debye): 1.5348
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1119.4416
Zero-point vibrational energy (Hartree): 0.181751
Internal energy at 0 K (Hartree): -387.032817
Internal energy at 298.15 K (Hartree): -387.024363
Enthalpy at 298.15 K (Hartree): -387.023418
Free energy at 298.15 K (Hartree): -387.065635
Heat capacity at 298.15 K (cal/mol K): 33.512
Atomization energy at 0 K (kcal/mol): -2002.2469320741
Atomization energy at 298.15 K (kcal/mol): -2015.6065986841
Atomization enthalpy at 298.15 K (kcal/mol): -2027.460871203
Atomization free energy at 298.15 K (kcal/mol): -1860.2146624871