Molecule SMILES: CC1CCCC=C1C
Rotational constants A, B, C (GHz): 2.77643, 1.92759, 1.23921
Dipole moment mu (Debye): 0.2159
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1060.084
Zero-point vibrational energy (Hartree): 0.201738
Internal energy at 0 K (Hartree): -313.103226
Internal energy at 298.15 K (Hartree): -313.09488
Enthalpy at 298.15 K (Hartree): -313.093936
Free energy at 298.15 K (Hartree): -313.135478
Heat capacity at 298.15 K (cal/mol K): 32.787
Atomization energy at 0 K (kcal/mol): -2086.610497052
Atomization energy at 298.15 K (kcal/mol): -2100.9264873781
Atomization enthalpy at 298.15 K (kcal/mol): -2113.37501092
Atomization free energy at 298.15 K (kcal/mol): -1940.235237676