Molecule SMILES: Cc1c(c([nH]n1)N)C#N
Rotational constants A, B, C (GHz): 2.00722, 1.90235, 0.98382
Dipole moment mu (Debye): 4.8276
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1132.9106
Zero-point vibrational energy (Hartree): 0.11428
Internal energy at 0 K (Hartree): -413.039256
Internal energy at 298.15 K (Hartree): -413.03061
Enthalpy at 298.15 K (Hartree): -413.029666
Free energy at 298.15 K (Hartree): -413.072554
Heat capacity at 298.15 K (cal/mol K): 31.334
Atomization energy at 0 K (kcal/mol): -1548.889249826
Atomization energy at 298.15 K (kcal/mol): -1556.795235717
Atomization enthalpy at 298.15 K (kcal/mol): -1565.092159715
Atomization free energy at 298.15 K (kcal/mol): -1446.294665871