Molecule SMILES: c1c(nc(o1)N)CC#N
Rotational constants A, B, C (GHz): 6.17957, 0.89555, 0.78648
Dipole moment mu (Debye): 4.6275
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1343.5846
Zero-point vibrational energy (Hartree): 0.102185
Internal energy at 0 K (Hartree): -432.918753
Internal energy at 298.15 K (Hartree): -432.910734
Enthalpy at 298.15 K (Hartree): -432.909789
Free energy at 298.15 K (Hartree): -432.951981
Heat capacity at 298.15 K (cal/mol K): 29.098
Atomization energy at 0 K (kcal/mol): -1485.543471294
Atomization energy at 298.15 K (kcal/mol): -1492.954352584
Atomization enthalpy at 298.15 K (kcal/mol): -1500.657653068
Atomization free energy at 298.15 K (kcal/mol): -1389.642525842