Molecule SMILES: CC1CCCC=CC1C
Rotational constants A, B, C (GHz): 2.13213, 1.47328, 1.06731
Dipole moment mu (Debye): 0.2039
Isotropic polarizability alpha (Bohr^3): 93.85
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1285.5262
Zero-point vibrational energy (Hartree): 0.230861
Internal energy at 0 K (Hartree): -352.37638
Internal energy at 298.15 K (Hartree): -352.366899
Enthalpy at 298.15 K (Hartree): -352.365954
Free energy at 298.15 K (Hartree): -352.410159
Heat capacity at 298.15 K (cal/mol K): 37.433
Atomization energy at 0 K (kcal/mol): -2353.826419576
Atomization energy at 298.15 K (kcal/mol): -2370.0964729281
Atomization enthalpy at 298.15 K (kcal/mol): -2384.322729467
Atomization free energy at 298.15 K (kcal/mol): -2185.9112862661