Molecule SMILES: CC12CN1C1C(C#N)C21
Rotational constants A, B, C (GHz): 3.39336, 1.29923, 1.20063
Dipole moment mu (Debye): 3.7696
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1082.9207
Zero-point vibrational energy (Hartree): 0.135797
Internal energy at 0 K (Hartree): -380.795737
Internal energy at 298.15 K (Hartree): -380.7879
Enthalpy at 298.15 K (Hartree): -380.786956
Free energy at 298.15 K (Hartree): -380.827906
Heat capacity at 298.15 K (cal/mol K): 30.469
Atomization energy at 0 K (kcal/mol): -1693.287228343
Atomization energy at 298.15 K (kcal/mol): -1703.479229521
Atomization enthalpy at 298.15 K (kcal/mol): -1712.962145529
Atomization free energy at 298.15 K (kcal/mol): -1577.229438793