Molecule SMILES: Cc1c(nc([nH]1)C#N)N
Rotational constants A, B, C (GHz): 3.60918, 1.1342, 0.86904
Dipole moment mu (Debye): 5.9612
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1262.0492
Zero-point vibrational energy (Hartree): 0.114179
Internal energy at 0 K (Hartree): -413.048482
Internal energy at 298.15 K (Hartree): -413.039865
Enthalpy at 298.15 K (Hartree): -413.038921
Free energy at 298.15 K (Hartree): -413.081815
Heat capacity at 298.15 K (cal/mol K): 31.072
Atomization energy at 0 K (kcal/mol): -1554.67864786
Atomization energy at 298.15 K (kcal/mol): -1562.6028315121
Atomization enthalpy at 298.15 K (kcal/mol): -1570.89975551
Atomization free energy at 298.15 K (kcal/mol): -1452.1060267201