Molecule SMILES: CC1(CC1)C(C#N)C#N
Rotational constants A, B, C (GHz): 1.91597, 1.69545, 1.05841
Dipole moment mu (Debye): 4.3918
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.3089
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1151.5988
Zero-point vibrational energy (Hartree): 0.134942
Internal energy at 0 K (Hartree): -380.881041
Internal energy at 298.15 K (Hartree): -380.871926
Enthalpy at 298.15 K (Hartree): -380.870982
Free energy at 298.15 K (Hartree): -380.915091
Heat capacity at 298.15 K (cal/mol K): 33.163
Atomization energy at 0 K (kcal/mol): -1746.816256079
Atomization energy at 298.15 K (kcal/mol): -1756.2063007551
Atomization enthalpy at 298.15 K (kcal/mol): -1765.689216763
Atomization free energy at 298.15 K (kcal/mol): -1631.9388109581