Molecule SMILES: CN1C(CC#N)C1C#N
Rotational constants A, B, C (GHz): 2.9212, 1.08204, 0.98159
Dipole moment mu (Debye): 2.5373
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1225.2211
Zero-point vibrational energy (Hartree): 0.123448
Internal energy at 0 K (Hartree): -396.920441
Internal energy at 298.15 K (Hartree): -396.911337
Enthalpy at 298.15 K (Hartree): -396.910393
Free energy at 298.15 K (Hartree): -396.955062
Heat capacity at 298.15 K (cal/mol K): 31.884
Atomization energy at 0 K (kcal/mol): -1622.935939335
Atomization energy at 298.15 K (kcal/mol): -1631.443706357
Atomization enthalpy at 298.15 K (kcal/mol): -1640.33362636
Atomization free energy at 298.15 K (kcal/mol): -1514.79417582