Molecule SMILES: c1nc(c(o1)N)CC#N
Rotational constants A, B, C (GHz): 3.38018, 1.32143, 0.9761
Dipole moment mu (Debye): 1.8953
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1116.5457
Zero-point vibrational energy (Hartree): 0.102249
Internal energy at 0 K (Hartree): -432.912258
Internal energy at 298.15 K (Hartree): -432.904293
Enthalpy at 298.15 K (Hartree): -432.903349
Free energy at 298.15 K (Hartree): -432.94538
Heat capacity at 298.15 K (cal/mol K): 28.838
Atomization energy at 0 K (kcal/mol): -1481.467800339
Atomization energy at 298.15 K (kcal/mol): -1488.912567115
Atomization enthalpy at 298.15 K (kcal/mol): -1496.616495108
Atomization free energy at 298.15 K (kcal/mol): -1385.500338933