Molecule SMILES: CCC1CCC=CC1
Rotational constants A, B, C (GHz): 4.02631, 1.33948, 1.07613
Dipole moment mu (Debye): 0.2492
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1173.0969
Zero-point vibrational energy (Hartree): 0.202108
Internal energy at 0 K (Hartree): -313.098611
Internal energy at 298.15 K (Hartree): -313.090329
Enthalpy at 298.15 K (Hartree): -313.089385
Free energy at 298.15 K (Hartree): -313.131151
Heat capacity at 298.15 K (cal/mol K): 32.069
Atomization energy at 0 K (kcal/mol): -2083.714543017
Atomization energy at 298.15 K (kcal/mol): -2098.0706939191
Atomization enthalpy at 298.15 K (kcal/mol): -2110.519217461
Atomization free energy at 298.15 K (kcal/mol): -1937.520006233