Molecule SMILES: OC1CCCCC2CC12
Rotational constants A, B, C (GHz): 2.07208, 1.76282, 1.22437
Dipole moment mu (Debye): 1.7268
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1134.849
Zero-point vibrational energy (Hartree): 0.208386
Internal energy at 0 K (Hartree): -388.292173
Internal energy at 298.15 K (Hartree): -388.28363
Enthalpy at 298.15 K (Hartree): -388.282686
Free energy at 298.15 K (Hartree): -388.324711
Heat capacity at 298.15 K (cal/mol K): 34.618
Atomization energy at 0 K (kcal/mol): -2164.652536364
Atomization energy at 298.15 K (kcal/mol): -2179.733460161
Atomization enthalpy at 298.15 K (kcal/mol): -2192.774352199
Atomization free energy at 298.15 K (kcal/mol): -2009.0736024851