Molecule SMILES: CC1CC2(CO2)C2CC12
Rotational constants A, B, C (GHz): 3.03684, 1.34961, 1.10709
Dipole moment mu (Debye): 2.0406
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1174.6086
Zero-point vibrational energy (Hartree): 0.183479
Internal energy at 0 K (Hartree): -387.076186
Internal energy at 298.15 K (Hartree): -387.068076
Enthalpy at 298.15 K (Hartree): -387.067132
Free energy at 298.15 K (Hartree): -387.108543
Heat capacity at 298.15 K (cal/mol K): 32.644
Atomization energy at 0 K (kcal/mol): -2029.4613698951
Atomization energy at 298.15 K (kcal/mol): -2043.0368996011
Atomization enthalpy at 298.15 K (kcal/mol): -2054.891799629
Atomization free energy at 298.15 K (kcal/mol): -1887.1398186591