Molecule SMILES: CNC1(CN(C1)C)C#N
Rotational constants A, B, C (GHz): 2.57619, 1.20703, 0.97829
Dipole moment mu (Debye): 4.9187
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1299.9221
Zero-point vibrational energy (Hartree): 0.170201
Internal energy at 0 K (Hartree): -399.300174
Internal energy at 298.15 K (Hartree): -399.290486
Enthalpy at 298.15 K (Hartree): -399.289542
Free energy at 298.15 K (Hartree): -399.334704
Heat capacity at 298.15 K (cal/mol K): 35.29
Atomization energy at 0 K (kcal/mol): -1860.536574604
Atomization energy at 298.15 K (kcal/mol): -1872.232087346
Atomization enthalpy at 298.15 K (kcal/mol): -1883.493991369
Atomization free energy at 298.15 K (kcal/mol): -1725.595784226