Molecule SMILES: CC1(CC1CC#N)C#N
Rotational constants A, B, C (GHz): 3.73416, 0.8449, 0.77893
Dipole moment mu (Debye): 3.6689
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2991
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1449.0521
Zero-point vibrational energy (Hartree): 0.135194
Internal energy at 0 K (Hartree): -380.892165
Internal energy at 298.15 K (Hartree): -380.882876
Enthalpy at 298.15 K (Hartree): -380.881932
Free energy at 298.15 K (Hartree): -380.926868
Heat capacity at 298.15 K (cal/mol K): 33.133
Atomization energy at 0 K (kcal/mol): -1753.796666195
Atomization energy at 298.15 K (kcal/mol): -1763.0775243051
Atomization enthalpy at 298.15 K (kcal/mol): -1772.560440313
Atomization free energy at 298.15 K (kcal/mol): -1639.3289844511