Molecule SMILES: C1CCCC2(CC1)CO2
Rotational constants A, B, C (GHz): 2.39304, 1.52485, 1.15903
Dipole moment mu (Debye): 1.5707
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1176.459
Zero-point vibrational energy (Hartree): 0.20821
Internal energy at 0 K (Hartree): -388.29094
Internal energy at 298.15 K (Hartree): -388.28237
Enthalpy at 298.15 K (Hartree): -388.281426
Free energy at 298.15 K (Hartree): -388.324079
Heat capacity at 298.15 K (cal/mol K): 33.835
Atomization energy at 0 K (kcal/mol): -2163.878817767
Atomization energy at 298.15 K (kcal/mol): -2178.9427988211
Atomization enthalpy at 298.15 K (kcal/mol): -2191.983690859
Atomization free energy at 298.15 K (kcal/mol): -2008.6770167971