Molecule SMILES: CC1CC11CC2(CO2)C1
Rotational constants A, B, C (GHz): 4.14582, 0.95638, 0.9043
Dipole moment mu (Debye): 1.7708
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1381.241
Zero-point vibrational energy (Hartree): 0.181209
Internal energy at 0 K (Hartree): -387.047348
Internal energy at 298.15 K (Hartree): -387.038507
Enthalpy at 298.15 K (Hartree): -387.037563
Free energy at 298.15 K (Hartree): -387.081045
Heat capacity at 298.15 K (cal/mol K): 34.206
Atomization energy at 0 K (kcal/mol): -2011.3652653531
Atomization energy at 298.15 K (kcal/mol): -2024.4820859801
Atomization enthalpy at 298.15 K (kcal/mol): -2036.336986008
Atomization free energy at 298.15 K (kcal/mol): -1869.8845761771