Molecule SMILES: Cc1c(nc[nH]1)C#N
Rotational constants A, B, C (GHz): 3.50554, 1.98554, 1.2777
Dipole moment mu (Debye): 7.4378
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 883.0334
Zero-point vibrational energy (Hartree): 0.097625
Internal energy at 0 K (Hartree): -357.708037
Internal energy at 298.15 K (Hartree): -357.701001
Enthalpy at 298.15 K (Hartree): -357.700057
Free energy at 298.15 K (Hartree): -357.739484
Heat capacity at 298.15 K (cal/mol K): 25.198
Atomization energy at 0 K (kcal/mol): -1393.841188561
Atomization energy at 298.15 K (kcal/mol): -1400.9803584541
Atomization enthalpy at 298.15 K (kcal/mol): -1408.091917951
Atomization free energy at 298.15 K (kcal/mol): -1306.205791657