Molecule SMILES: c1c([nH]nc1N)CC#N
Rotational constants A, B, C (GHz): 5.91188, 0.90187, 0.79089
Dipole moment mu (Debye): 3.5787
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1355.833
Zero-point vibrational energy (Hartree): 0.114773
Internal energy at 0 K (Hartree): -413.023588
Internal energy at 298.15 K (Hartree): -413.015263
Enthalpy at 298.15 K (Hartree): -413.014319
Free energy at 298.15 K (Hartree): -413.057674
Heat capacity at 298.15 K (cal/mol K): 30.229
Atomization energy at 0 K (kcal/mol): -1539.057438814
Atomization energy at 298.15 K (kcal/mol): -1547.164855094
Atomization enthalpy at 298.15 K (kcal/mol): -1555.461779092
Atomization free energy at 298.15 K (kcal/mol): -1436.957331951