Molecule SMILES: CC1C(CC1(C)C)C#N
Rotational constants A, B, C (GHz): 2.59255, 1.11778, 0.97538
Dipole moment mu (Debye): 4.4157
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.2958
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1337.926
Zero-point vibrational energy (Hartree): 0.192982
Internal energy at 0 K (Hartree): -367.23722
Internal energy at 298.15 K (Hartree): -367.227278
Enthalpy at 298.15 K (Hartree): -367.226334
Free energy at 298.15 K (Hartree): -367.271552
Heat capacity at 298.15 K (cal/mol K): 37.615
Atomization energy at 0 K (kcal/mol): -2118.240715706
Atomization energy at 298.15 K (kcal/mol): -2131.5552016681
Atomization enthalpy at 298.15 K (kcal/mol): -2144.003097701
Atomization free energy at 298.15 K (kcal/mol): -1970.4209306121