Molecule SMILES: C1CC11CCC2(CO2)C1
Rotational constants A, B, C (GHz): 3.749, 1.13009, 1.03104
Dipole moment mu (Debye): 1.7349
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1240.7575
Zero-point vibrational energy (Hartree): 0.183168
Internal energy at 0 K (Hartree): -387.073294
Internal energy at 298.15 K (Hartree): -387.065114
Enthalpy at 298.15 K (Hartree): -387.06417
Free energy at 298.15 K (Hartree): -387.106752
Heat capacity at 298.15 K (cal/mol K): 32.537
Atomization energy at 0 K (kcal/mol): -2027.646613867
Atomization energy at 298.15 K (kcal/mol): -2041.1782179431
Atomization enthalpy at 298.15 K (kcal/mol): -2053.033117971
Atomization free energy at 298.15 K (kcal/mol): -1886.01595004