Molecule SMILES: OC1CCC11CCC=C1
Rotational constants A, B, C (GHz): 2.82382, 1.29855, 1.18133
Dipole moment mu (Debye): 1.4869
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1165.3585
Zero-point vibrational energy (Hartree): 0.183937
Internal energy at 0 K (Hartree): -387.09177
Internal energy at 298.15 K (Hartree): -387.083433
Enthalpy at 298.15 K (Hartree): -387.082489
Free energy at 298.15 K (Hartree): -387.124596
Heat capacity at 298.15 K (cal/mol K): 33.035
Atomization energy at 0 K (kcal/mol): -2039.240470151
Atomization energy at 298.15 K (kcal/mol): -2052.673555314
Atomization enthalpy at 298.15 K (kcal/mol): -2064.528455342
Atomization free energy at 298.15 K (kcal/mol): -1897.2132206361