Molecule SMILES: CC(C)C1CC2(CO2)C1
Rotational constants A, B, C (GHz): 3.96176, 0.86147, 0.77323
Dipole moment mu (Debye): 1.8747
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1562.8234
Zero-point vibrational energy (Hartree): 0.204316
Internal energy at 0 K (Hartree): -388.269589
Internal energy at 298.15 K (Hartree): -388.259957
Enthalpy at 298.15 K (Hartree): -388.259013
Free energy at 298.15 K (Hartree): -388.30409
Heat capacity at 298.15 K (cal/mol K): 36.805
Atomization energy at 0 K (kcal/mol): -2150.4808731081
Atomization energy at 298.15 K (kcal/mol): -2164.8784396041
Atomization enthalpy at 298.15 K (kcal/mol): -2177.919331642
Atomization free energy at 298.15 K (kcal/mol): -1996.133739396