Molecule SMILES: c1c(onc1N)CC#N
Rotational constants A, B, C (GHz): 4.12847, 0.98821, 0.80208
Dipole moment mu (Debye): 1.7488
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1320.3455
Zero-point vibrational energy (Hartree): 0.101702
Internal energy at 0 K (Hartree): -432.877093
Internal energy at 298.15 K (Hartree): -432.869031
Enthalpy at 298.15 K (Hartree): -432.868087
Free energy at 298.15 K (Hartree): -432.910677
Heat capacity at 298.15 K (cal/mol K): 29.157
Atomization energy at 0 K (kcal/mol): -1459.401446354
Atomization energy at 298.15 K (kcal/mol): -1466.785344757
Atomization enthalpy at 298.15 K (kcal/mol): -1474.48927275
Atomization free energy at 298.15 K (kcal/mol): -1363.723894106