Molecule SMILES: C1C2CC1CCCC2
Rotational constants A, B, C (GHz): 2.70629, 2.39452, 1.69658
Dipole moment mu (Debye): 0.032
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3568
Electronic spatial extent r2 (Bohr^2): 888.8628
Zero-point vibrational energy (Hartree): 0.204909
Internal energy at 0 K (Hartree): -313.078706
Internal energy at 298.15 K (Hartree): -313.071879
Enthalpy at 298.15 K (Hartree): -313.070935
Free energy at 298.15 K (Hartree): -313.109091
Heat capacity at 298.15 K (cal/mol K): 29.001
Atomization energy at 0 K (kcal/mol): -2071.223976372
Atomization energy at 298.15 K (kcal/mol): -2086.4931528691
Atomization enthalpy at 298.15 K (kcal/mol): -2098.941676411
Atomization free energy at 298.15 K (kcal/mol): -1923.677157693