Molecule SMILES: CC12CN(C1)C(C2)C#N
Rotational constants A, B, C (GHz): 3.62348, 1.22451, 1.13624
Dipole moment mu (Debye): 4.9198
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1137.853
Zero-point vibrational energy (Hartree): 0.161319
Internal energy at 0 K (Hartree): -382.055693
Internal energy at 298.15 K (Hartree): -382.047878
Enthalpy at 298.15 K (Hartree): -382.046934
Free energy at 298.15 K (Hartree): -382.087772
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -1856.0693380331
Atomization energy at 298.15 K (kcal/mol): -1868.0522498971
Atomization enthalpy at 298.15 K (kcal/mol): -1878.721157915
Atomization free energy at 298.15 K (kcal/mol): -1726.584110901