Molecule SMILES: CCC1CCC=C1C
Rotational constants A, B, C (GHz): 2.78887, 1.67213, 1.10837
Dipole moment mu (Debye): 0.256
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1148.2846
Zero-point vibrational energy (Hartree): 0.200694
Internal energy at 0 K (Hartree): -313.099791
Internal energy at 298.15 K (Hartree): -313.090942
Enthalpy at 298.15 K (Hartree): -313.089998
Free energy at 298.15 K (Hartree): -313.133002
Heat capacity at 298.15 K (cal/mol K): 33.359
Atomization energy at 0 K (kcal/mol): -2084.455003637
Atomization energy at 298.15 K (kcal/mol): -2098.455356936
Atomization enthalpy at 298.15 K (kcal/mol): -2110.903880478
Atomization free energy at 298.15 K (kcal/mol): -1938.681525392