Molecule SMILES: NC1C(C#N)C1(N)C#N
Rotational constants A, B, C (GHz): 2.65683, 1.2316, 1.08718
Dipole moment mu (Debye): 3.8963
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1135.0693
Zero-point vibrational energy (Hartree): 0.112955
Internal energy at 0 K (Hartree): -412.984272
Internal energy at 298.15 K (Hartree): -412.975229
Enthalpy at 298.15 K (Hartree): -412.974285
Free energy at 298.15 K (Hartree): -413.017901
Heat capacity at 298.15 K (cal/mol K): 32.87
Atomization energy at 0 K (kcal/mol): -1514.38629497
Atomization energy at 298.15 K (kcal/mol): -1522.043159788
Atomization enthalpy at 298.15 K (kcal/mol): -1530.340083786
Atomization free energy at 298.15 K (kcal/mol): -1411.999416494