Molecule SMILES: CCN1C(C#N)C1C#N
Rotational constants A, B, C (GHz): 1.99457, 1.47245, 1.14178
Dipole moment mu (Debye): 4.5374
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1142.4593
Zero-point vibrational energy (Hartree): 0.123344
Internal energy at 0 K (Hartree): -396.919782
Internal energy at 298.15 K (Hartree): -396.910719
Enthalpy at 298.15 K (Hartree): -396.909775
Free energy at 298.15 K (Hartree): -396.954032
Heat capacity at 298.15 K (cal/mol K): 31.926
Atomization energy at 0 K (kcal/mol): -1622.522410904
Atomization energy at 298.15 K (kcal/mol): -1631.055905795
Atomization enthalpy at 298.15 K (kcal/mol): -1639.945825798
Atomization free energy at 298.15 K (kcal/mol): -1514.14784155