Molecule SMILES: c1c(cn(n1)CC#N)N
Rotational constants A, B, C (GHz): 4.02667, 0.981, 0.85954
Dipole moment mu (Debye): 2.8414
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1304.8137
Zero-point vibrational energy (Hartree): 0.11443
Internal energy at 0 K (Hartree): -413.004856
Internal energy at 298.15 K (Hartree): -412.996524
Enthalpy at 298.15 K (Hartree): -412.99558
Free energy at 298.15 K (Hartree): -413.039162
Heat capacity at 298.15 K (cal/mol K): 29.807
Atomization energy at 0 K (kcal/mol): -1527.302940226
Atomization energy at 298.15 K (kcal/mol): -1535.4059639431
Atomization enthalpy at 298.15 K (kcal/mol): -1543.702887941
Atomization free energy at 298.15 K (kcal/mol): -1425.340885343