Molecule SMILES: CN1C(C#N)C1(C)C#N
Rotational constants A, B, C (GHz): 2.72129, 1.20044, 1.08615
Dipole moment mu (Debye): 2.4623
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1161.9277
Zero-point vibrational energy (Hartree): 0.122327
Internal energy at 0 K (Hartree): -396.922255
Internal energy at 298.15 K (Hartree): -396.912833
Enthalpy at 298.15 K (Hartree): -396.911888
Free energy at 298.15 K (Hartree): -396.956376
Heat capacity at 298.15 K (cal/mol K): 33.249
Atomization energy at 0 K (kcal/mol): -1624.074240661
Atomization energy at 298.15 K (kcal/mol): -1632.382459821
Atomization enthalpy at 298.15 K (kcal/mol): -1641.271752315
Atomization free energy at 298.15 K (kcal/mol): -1515.618722646