Molecule SMILES: CC1CCC(C)C=C1
Rotational constants A, B, C (GHz): 3.54229, 1.49613, 1.28415
Dipole moment mu (Debye): 0.226
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1080.8522
Zero-point vibrational energy (Hartree): 0.201789
Internal energy at 0 K (Hartree): -313.099568
Internal energy at 298.15 K (Hartree): -313.091249
Enthalpy at 298.15 K (Hartree): -313.090305
Free energy at 298.15 K (Hartree): -313.131874
Heat capacity at 298.15 K (cal/mol K): 32.673
Atomization energy at 0 K (kcal/mol): -2084.31506913
Atomization energy at 298.15 K (kcal/mol): -2098.6480021991
Atomization enthalpy at 298.15 K (kcal/mol): -2111.096525741
Atomization free energy at 298.15 K (kcal/mol): -1937.97369524