Molecule SMILES: C1C2CCCCC1C=C2
Rotational constants A, B, C (GHz): 2.1735, 1.95875, 1.43309
Dipole moment mu (Debye): 0.1534
Isotropic polarizability alpha (Bohr^3): 88.69
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1045.2606
Zero-point vibrational energy (Hartree): 0.210844
Internal energy at 0 K (Hartree): -351.185011
Internal energy at 298.15 K (Hartree): -351.177633
Enthalpy at 298.15 K (Hartree): -351.176689
Free energy at 298.15 K (Hartree): -351.216211
Heat capacity at 298.15 K (cal/mol K): 31.554
Atomization energy at 0 K (kcal/mol): -2234.083269669
Atomization energy at 298.15 K (kcal/mol): -2249.8958689601
Atomization enthalpy at 298.15 K (kcal/mol): -2262.936760998
Atomization free energy at 298.15 K (kcal/mol): -2077.92075242