Molecule SMILES: CCC1CCC11CC1
Rotational constants A, B, C (GHz): 3.28768, 1.49418, 1.17636
Dipole moment mu (Debye): 0.1384
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3496
Electronic spatial extent r2 (Bohr^2): 1125.819
Zero-point vibrational energy (Hartree): 0.200251
Internal energy at 0 K (Hartree): -313.052685
Internal energy at 298.15 K (Hartree): -313.044058
Enthalpy at 298.15 K (Hartree): -313.043113
Free energy at 298.15 K (Hartree): -313.085816
Heat capacity at 298.15 K (cal/mol K): 33.003
Atomization energy at 0 K (kcal/mol): -2054.895564683
Atomization energy at 298.15 K (kcal/mol): -2069.0352249801
Atomization enthalpy at 298.15 K (kcal/mol): -2081.483121013
Atomization free energy at 298.15 K (kcal/mol): -1909.0718857181