Molecule SMILES: Cc1c([nH]cn1)C#N
Rotational constants A, B, C (GHz): 3.51765, 1.96477, 1.27056
Dipole moment mu (Debye): 3.2803
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 886.3379
Zero-point vibrational energy (Hartree): 0.097551
Internal energy at 0 K (Hartree): -357.708562
Internal energy at 298.15 K (Hartree): -357.70146
Enthalpy at 298.15 K (Hartree): -357.700515
Free energy at 298.15 K (Hartree): -357.740221
Heat capacity at 298.15 K (cal/mol K): 25.267
Atomization energy at 0 K (kcal/mol): -1394.170630786
Atomization energy at 298.15 K (kcal/mol): -1401.268385085
Atomization enthalpy at 298.15 K (kcal/mol): -1408.379317073
Atomization free energy at 298.15 K (kcal/mol): -1306.66826579