Molecule SMILES: Cc1c(nc([nH]1)C#N)C
Rotational constants A, B, C (GHz): 3.50008, 1.12911, 0.86286
Dipole moment mu (Debye): 6.0417
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1296.7003
Zero-point vibrational energy (Hartree): 0.124735
Internal energy at 0 K (Hartree): -397.000414
Internal energy at 298.15 K (Hartree): -396.991469
Enthalpy at 298.15 K (Hartree): -396.990524
Free energy at 298.15 K (Hartree): -397.034853
Heat capacity at 298.15 K (cal/mol K): 31.399
Atomization energy at 0 K (kcal/mol): -1673.119716592
Atomization energy at 298.15 K (kcal/mol): -1681.727257545
Atomization enthalpy at 298.15 K (kcal/mol): -1690.616550039
Atomization free energy at 298.15 K (kcal/mol): -1564.863746439