Molecule SMILES: c1c(c(c[nH]1)N)C#N
Rotational constants A, B, C (GHz): 3.60154, 1.93526, 1.26063
Dipole moment mu (Debye): 5.928
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 883.307
Zero-point vibrational energy (Hartree): 0.098184
Internal energy at 0 K (Hartree): -357.694958
Internal energy at 298.15 K (Hartree): -357.687845
Enthalpy at 298.15 K (Hartree): -357.6869
Free energy at 298.15 K (Hartree): -357.726115
Heat capacity at 298.15 K (cal/mol K): 26.668
Atomization energy at 0 K (kcal/mol): -1385.63399835
Atomization energy at 298.15 K (kcal/mol): -1392.72485005
Atomization enthalpy at 298.15 K (kcal/mol): -1399.835782038
Atomization free energy at 298.15 K (kcal/mol): -1297.816623836