Molecule SMILES: Cn1c(c(cn1)C#N)N
Rotational constants A, B, C (GHz): 3.45283, 1.30574, 0.95444
Dipole moment mu (Debye): 5.4877
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1160.0648
Zero-point vibrational energy (Hartree): 0.114594
Internal energy at 0 K (Hartree): -413.030249
Internal energy at 298.15 K (Hartree): -413.021751
Enthalpy at 298.15 K (Hartree): -413.020807
Free energy at 298.15 K (Hartree): -413.063596
Heat capacity at 298.15 K (cal/mol K): 30.389
Atomization energy at 0 K (kcal/mol): -1543.237276263
Atomization energy at 298.15 K (kcal/mol): -1551.236133486
Atomization enthalpy at 298.15 K (kcal/mol): -1559.533057484
Atomization free energy at 298.15 K (kcal/mol): -1440.673440249