Molecule SMILES: OC12CCCC1=CCC2
Rotational constants A, B, C (GHz): 2.72311, 1.61036, 1.29447
Dipole moment mu (Debye): 1.3133
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1074.4454
Zero-point vibrational energy (Hartree): 0.184624
Internal energy at 0 K (Hartree): -387.117349
Internal energy at 298.15 K (Hartree): -387.109249
Enthalpy at 298.15 K (Hartree): -387.108305
Free energy at 298.15 K (Hartree): -387.149646
Heat capacity at 298.15 K (cal/mol K): 32.611
Atomization energy at 0 K (kcal/mol): -2055.291522862
Atomization energy at 298.15 K (kcal/mol): -2068.873327658
Atomization enthalpy at 298.15 K (kcal/mol): -2080.728227686
Atomization free energy at 298.15 K (kcal/mol): -1912.932321086