Molecule SMILES: C1C2CC=CCC12
Rotational constants A, B, C (GHz): 3.93521, 3.24034, 2.14039
Dipole moment mu (Debye): 0.2635
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 666.109
Zero-point vibrational energy (Hartree): 0.151278
Internal energy at 0 K (Hartree): -272.58837
Internal energy at 298.15 K (Hartree): -272.582411
Enthalpy at 298.15 K (Hartree): -272.581467
Free energy at 298.15 K (Hartree): -272.617854
Heat capacity at 298.15 K (cal/mol K): 23.938
Atomization energy at 0 K (kcal/mol): -1668.067014124
Atomization energy at 298.15 K (kcal/mol): -1679.437477204
Atomization enthalpy at 298.15 K (kcal/mol): -1688.92164823
Atomization free energy at 298.15 K (kcal/mol): -1555.8238517851