Molecule SMILES: Cc1c(cc([nH]1)N)C#N
Rotational constants A, B, C (GHz): 3.0282, 1.22546, 0.87975
Dipole moment mu (Debye): 6.4194
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1260.7083
Zero-point vibrational energy (Hartree): 0.12576
Internal energy at 0 K (Hartree): -396.993602
Internal energy at 298.15 K (Hartree): -396.984741
Enthalpy at 298.15 K (Hartree): -396.983797
Free energy at 298.15 K (Hartree): -397.027153
Heat capacity at 298.15 K (cal/mol K): 32.249
Atomization energy at 0 K (kcal/mol): -1668.845125284
Atomization energy at 298.15 K (kcal/mol): -1677.505376993
Atomization enthalpy at 298.15 K (kcal/mol): -1686.395296996
Atomization free energy at 298.15 K (kcal/mol): -1560.0319271391