Molecule SMILES: Cc1c(c[nH]c1N)C#N
Rotational constants A, B, C (GHz): 3.24334, 1.26245, 0.91832
Dipole moment mu (Debye): 5.9079
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1208.9619
Zero-point vibrational energy (Hartree): 0.125507
Internal energy at 0 K (Hartree): -396.991012
Internal energy at 298.15 K (Hartree): -396.981885
Enthalpy at 298.15 K (Hartree): -396.980941
Free energy at 298.15 K (Hartree): -397.02641
Heat capacity at 298.15 K (cal/mol K): 32.244
Atomization energy at 0 K (kcal/mol): -1667.219876974
Atomization energy at 298.15 K (kcal/mol): -1675.713211289
Atomization enthalpy at 298.15 K (kcal/mol): -1684.603131292
Atomization free energy at 298.15 K (kcal/mol): -1559.5656879521