Molecule SMILES: Cc1cc(ncn1)C#N
Rotational constants A, B, C (GHz): 3.68835, 1.21115, 0.91691
Dipole moment mu (Debye): 4.2257
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0847
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1193.5656
Zero-point vibrational energy (Hartree): 0.102486
Internal energy at 0 K (Hartree): -395.802298
Internal energy at 298.15 K (Hartree): -395.79458
Enthalpy at 298.15 K (Hartree): -395.793636
Free energy at 298.15 K (Hartree): -395.835453
Heat capacity at 298.15 K (cal/mol K): 27.393
Atomization energy at 0 K (kcal/mol): -1549.142763462
Atomization energy at 298.15 K (kcal/mol): -1556.7431524701
Atomization enthalpy at 298.15 K (kcal/mol): -1564.447080463
Atomization free energy at 298.15 K (kcal/mol): -1453.452033525