Molecule SMILES: Cc1c(c(on1)N)C#N
Rotational constants A, B, C (GHz): 2.0185, 1.9077, 0.98719
Dipole moment mu (Debye): 2.648
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1115.8583
Zero-point vibrational energy (Hartree): 0.101098
Internal energy at 0 K (Hartree): -432.895819
Internal energy at 298.15 K (Hartree): -432.887407
Enthalpy at 298.15 K (Hartree): -432.886463
Free energy at 298.15 K (Hartree): -432.928858
Heat capacity at 298.15 K (cal/mol K): 30.47
Atomization energy at 0 K (kcal/mol): -1471.152179888
Atomization energy at 298.15 K (kcal/mol): -1478.316450141
Atomization enthalpy at 298.15 K (kcal/mol): -1486.020378134
Atomization free energy at 298.15 K (kcal/mol): -1375.132635235