Molecule SMILES: Cc1c([nH]nc1C#N)C
Rotational constants A, B, C (GHz): 3.26369, 1.27951, 0.92979
Dipole moment mu (Debye): 6.8736
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1210.2871
Zero-point vibrational energy (Hartree): 0.125027
Internal energy at 0 K (Hartree): -396.983266
Internal energy at 298.15 K (Hartree): -396.974307
Enthalpy at 298.15 K (Hartree): -396.973363
Free energy at 298.15 K (Hartree): -397.017746
Heat capacity at 298.15 K (cal/mol K): 31.251
Atomization energy at 0 K (kcal/mol): -1662.3591922601
Atomization energy at 298.15 K (kcal/mol): -1670.9579480871
Atomization enthalpy at 298.15 K (kcal/mol): -1679.84786809
Atomization free energy at 298.15 K (kcal/mol): -1554.1289499761