Molecule SMILES: CCC1CC11CCC1
Rotational constants A, B, C (GHz): 4.92316, 1.1294, 1.05911
Dipole moment mu (Debye): 0.1125
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3444
Electronic spatial extent r2 (Bohr^2): 1237.2998
Zero-point vibrational energy (Hartree): 0.200261
Internal energy at 0 K (Hartree): -313.052603
Internal energy at 298.15 K (Hartree): -313.043872
Enthalpy at 298.15 K (Hartree): -313.042928
Free energy at 298.15 K (Hartree): -313.086115
Heat capacity at 298.15 K (cal/mol K): 32.926
Atomization energy at 0 K (kcal/mol): -2054.844108945
Atomization energy at 298.15 K (kcal/mol): -2068.9185083061
Atomization enthalpy at 298.15 K (kcal/mol): -2081.367031848
Atomization free energy at 298.15 K (kcal/mol): -1909.2595109091