Molecule SMILES: c1c(c(co1)N)C#N
Rotational constants A, B, C (GHz): 3.62842, 1.93687, 1.26439
Dipole moment mu (Debye): 3.8148
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 867.151
Zero-point vibrational energy (Hartree): 0.085618
Internal energy at 0 K (Hartree): -377.558451
Internal energy at 298.15 K (Hartree): -377.551621
Enthalpy at 298.15 K (Hartree): -377.550676
Free energy at 298.15 K (Hartree): -377.589452
Heat capacity at 298.15 K (cal/mol K): 25.257
Atomization energy at 0 K (kcal/mol): -1312.245565782
Atomization energy at 298.15 K (kcal/mol): -1318.625449785
Atomization enthalpy at 298.15 K (kcal/mol): -1325.143385768
Atomization free energy at 298.15 K (kcal/mol): -1231.067863997