Molecule SMILES: NC1=NC(C#N)C2CN12
Rotational constants A, B, C (GHz): 3.33843, 1.36615, 1.12763
Dipole moment mu (Debye): 5.0655
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1057.3738
Zero-point vibrational energy (Hartree): 0.115044
Internal energy at 0 K (Hartree): -412.990795
Internal energy at 298.15 K (Hartree): -412.983266
Enthalpy at 298.15 K (Hartree): -412.982322
Free energy at 298.15 K (Hartree): -413.02283
Heat capacity at 298.15 K (cal/mol K): 28.756
Atomization energy at 0 K (kcal/mol): -1518.479536177
Atomization energy at 298.15 K (kcal/mol): -1527.086449621
Atomization enthalpy at 298.15 K (kcal/mol): -1535.383373619
Atomization free energy at 298.15 K (kcal/mol): -1415.092408355