Molecule SMILES: c1c(c([nH]n1)N)CC#N
Rotational constants A, B, C (GHz): 3.32209, 1.27083, 0.96802
Dipole moment mu (Debye): 1.4952
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1147.6211
Zero-point vibrational energy (Hartree): 0.114974
Internal energy at 0 K (Hartree): -413.021369
Internal energy at 298.15 K (Hartree): -413.013094
Enthalpy at 298.15 K (Hartree): -413.012149
Free energy at 298.15 K (Hartree): -413.054661
Heat capacity at 298.15 K (cal/mol K): 30.119
Atomization energy at 0 K (kcal/mol): -1537.664996343
Atomization energy at 298.15 K (kcal/mol): -1545.8037880731
Atomization enthalpy at 298.15 K (kcal/mol): -1554.100084562
Atomization free energy at 298.15 K (kcal/mol): -1435.066647334