Molecule SMILES: Cc1c(nc([nH]1)N)C#N
Rotational constants A, B, C (GHz): 2.9472, 1.29998, 0.90871
Dipole moment mu (Debye): 7.6763
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1213.9866
Zero-point vibrational energy (Hartree): 0.114432
Internal energy at 0 K (Hartree): -413.056769
Internal energy at 298.15 K (Hartree): -413.048276
Enthalpy at 298.15 K (Hartree): -413.047332
Free energy at 298.15 K (Hartree): -413.089783
Heat capacity at 298.15 K (cal/mol K): 31.022
Atomization energy at 0 K (kcal/mol): -1559.878814943
Atomization energy at 298.15 K (kcal/mol): -1567.880809711
Atomization enthalpy at 298.15 K (kcal/mol): -1576.177733709
Atomization free energy at 298.15 K (kcal/mol): -1457.106018432