Molecule SMILES: CC12CC3(CCC13)CO2
Rotational constants A, B, C (GHz): 3.05263, 1.54025, 1.4235
Dipole moment mu (Debye): 1.4507
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1037.4708
Zero-point vibrational energy (Hartree): 0.183684
Internal energy at 0 K (Hartree): -387.004298
Internal energy at 298.15 K (Hartree): -386.996778
Enthalpy at 298.15 K (Hartree): -386.995833
Free energy at 298.15 K (Hartree): -387.035554
Heat capacity at 298.15 K (cal/mol K): 31.795
Atomization energy at 0 K (kcal/mol): -1984.3510029031
Atomization energy at 298.15 K (kcal/mol): -1998.2967629191
Atomization enthalpy at 298.15 K (kcal/mol): -2010.151035438
Atomization free energy at 298.15 K (kcal/mol): -1841.3385642581