Molecule SMILES: CC1C2CC1(CC2)C#C
Rotational constants A, B, C (GHz): 2.44506, 1.60285, 1.20137
Dipole moment mu (Debye): 0.7288
Isotropic polarizability alpha (Bohr^3): 88.9
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1122.4906
Zero-point vibrational energy (Hartree): 0.183494
Internal energy at 0 K (Hartree): -349.921226
Internal energy at 298.15 K (Hartree): -349.912854
Enthalpy at 298.15 K (Hartree): -349.91191
Free energy at 298.15 K (Hartree): -349.953591
Heat capacity at 298.15 K (cal/mol K): 33.948
Atomization energy at 0 K (kcal/mol): -2068.898428018
Atomization energy at 298.15 K (kcal/mol): -2082.3101778751
Atomization enthalpy at 298.15 K (kcal/mol): -2094.165077903
Atomization free energy at 298.15 K (kcal/mol): -1926.8379205261