Molecule SMILES: Cc1c([nH]cn1)CC#N
Rotational constants A, B, C (GHz): 3.14388, 1.18541, 0.89826
Dipole moment mu (Debye): 1.918
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1246.9072
Zero-point vibrational energy (Hartree): 0.125488
Internal energy at 0 K (Hartree): -396.991459
Internal energy at 298.15 K (Hartree): -396.982869
Enthalpy at 298.15 K (Hartree): -396.981925
Free energy at 298.15 K (Hartree): -397.025972
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1667.5003734971
Atomization energy at 298.15 K (kcal/mol): -1676.330680145
Atomization enthalpy at 298.15 K (kcal/mol): -1685.220600148
Atomization free energy at 298.15 K (kcal/mol): -1559.2908390101