Molecule SMILES: CC1CNC1(C#N)C#N
Rotational constants A, B, C (GHz): 1.93766, 1.71789, 1.19215
Dipole moment mu (Debye): 4.6317
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1085.5091
Zero-point vibrational energy (Hartree): 0.124292
Internal energy at 0 K (Hartree): -396.924626
Internal energy at 298.15 K (Hartree): -396.915852
Enthalpy at 298.15 K (Hartree): -396.914907
Free energy at 298.15 K (Hartree): -396.958142
Heat capacity at 298.15 K (cal/mol K): 31.706
Atomization energy at 0 K (kcal/mol): -1625.5620645
Atomization energy at 298.15 K (kcal/mol): -1634.276909492
Atomization enthalpy at 298.15 K (kcal/mol): -1643.166201986
Atomization free energy at 298.15 K (kcal/mol): -1516.7269035401