Molecule SMILES: CC12CN3C1C(C#N)C23
Rotational constants A, B, C (GHz): 3.26113, 1.49873, 1.17864
Dipole moment mu (Debye): 3.0244
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1042.0536
Zero-point vibrational energy (Hartree): 0.136339
Internal energy at 0 K (Hartree): -380.790192
Internal energy at 298.15 K (Hartree): -380.782633
Enthalpy at 298.15 K (Hartree): -380.781689
Free energy at 298.15 K (Hartree): -380.822091
Heat capacity at 298.15 K (cal/mol K): 29.31
Atomization energy at 0 K (kcal/mol): -1689.807690938
Atomization energy at 298.15 K (kcal/mol): -1700.174139618
Atomization enthalpy at 298.15 K (kcal/mol): -1709.657055626
Atomization free energy at 298.15 K (kcal/mol): -1573.580473958