Molecule SMILES: Cc1c(nc([nH]1)C)C#N
Rotational constants A, B, C (GHz): 2.92176, 1.28272, 0.90142
Dipole moment mu (Debye): 7.6143
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1253.7885
Zero-point vibrational energy (Hartree): 0.125023
Internal energy at 0 K (Hartree): -397.007556
Internal energy at 298.15 K (Hartree): -396.99874
Enthalpy at 298.15 K (Hartree): -396.997796
Free energy at 298.15 K (Hartree): -397.041352
Heat capacity at 298.15 K (cal/mol K): 31.319
Atomization energy at 0 K (kcal/mol): -1677.60138587
Atomization energy at 298.15 K (kcal/mol): -1686.289875484
Atomization enthalpy at 298.15 K (kcal/mol): -1695.179795487
Atomization free energy at 298.15 K (kcal/mol): -1568.94192743