Molecule SMILES: Cc1c([nH]c(n1)N)C#N
Rotational constants A, B, C (GHz): 2.92032, 1.30228, 0.90676
Dipole moment mu (Debye): 5.0021
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1214.5472
Zero-point vibrational energy (Hartree): 0.114284
Internal energy at 0 K (Hartree): -413.059165
Internal energy at 298.15 K (Hartree): -413.05058
Enthalpy at 298.15 K (Hartree): -413.049636
Free energy at 298.15 K (Hartree): -413.092346
Heat capacity at 298.15 K (cal/mol K): 31.271
Atomization energy at 0 K (kcal/mol): -1561.382326507
Atomization energy at 298.15 K (kcal/mol): -1569.3265904471
Atomization enthalpy at 298.15 K (kcal/mol): -1577.623514445
Atomization free energy at 298.15 K (kcal/mol): -1458.7143239991