Molecule SMILES: Cc1cc(n(n1)C)C#N
Rotational constants A, B, C (GHz): 3.31074, 1.23519, 0.90983
Dipole moment mu (Debye): 2.5445
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1241.8305
Zero-point vibrational energy (Hartree): 0.124843
Internal energy at 0 K (Hartree): -396.978175
Internal energy at 298.15 K (Hartree): -396.969197
Enthalpy at 298.15 K (Hartree): -396.968253
Free energy at 298.15 K (Hartree): -397.01419
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1659.164543941
Atomization energy at 298.15 K (kcal/mol): -1667.751377097
Atomization enthalpy at 298.15 K (kcal/mol): -1676.6412971
Atomization free energy at 298.15 K (kcal/mol): -1551.897527972