Molecule SMILES: OC1CCCC2CCC12
Rotational constants A, B, C (GHz): 2.16142, 1.7226, 1.10562
Dipole moment mu (Debye): 1.4094
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1174.3626
Zero-point vibrational energy (Hartree): 0.208944
Internal energy at 0 K (Hartree): -388.298012
Internal energy at 298.15 K (Hartree): -388.289781
Enthalpy at 298.15 K (Hartree): -388.288837
Free energy at 298.15 K (Hartree): -388.330363
Heat capacity at 298.15 K (cal/mol K): 33.638
Atomization energy at 0 K (kcal/mol): -2168.3165614151
Atomization energy at 298.15 K (kcal/mol): -2183.5932680201
Atomization enthalpy at 298.15 K (kcal/mol): -2196.634160058
Atomization free energy at 298.15 K (kcal/mol): -2012.620283353