Molecule SMILES: CC1C2C1C(C)(C)C2C
Rotational constants A, B, C (GHz): 2.17798, 1.44069, 1.19063
Dipole moment mu (Debye): 0.1665
Isotropic polarizability alpha (Bohr^3): 92.77
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1249.0928
Zero-point vibrational energy (Hartree): 0.227537
Internal energy at 0 K (Hartree): -352.336819
Internal energy at 298.15 K (Hartree): -352.326693
Enthalpy at 298.15 K (Hartree): -352.325749
Free energy at 298.15 K (Hartree): -352.370696
Heat capacity at 298.15 K (cal/mol K): 39.785
Atomization energy at 0 K (kcal/mol): -2329.001536027
Atomization energy at 298.15 K (kcal/mol): -2344.8668460741
Atomization enthalpy at 298.15 K (kcal/mol): -2359.093730122
Atomization free energy at 298.15 K (kcal/mol): -2161.1478985991