Molecule SMILES: Cc1c(cn[nH]1)C#N
Rotational constants A, B, C (GHz): 3.52854, 1.92764, 1.2564
Dipole moment mu (Debye): 4.859
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 892.3166
Zero-point vibrational energy (Hartree): 0.09769
Internal energy at 0 K (Hartree): -357.692718
Internal energy at 298.15 K (Hartree): -357.685539
Enthalpy at 298.15 K (Hartree): -357.684595
Free energy at 298.15 K (Hartree): -357.725006
Heat capacity at 298.15 K (cal/mol K): 25.153
Atomization energy at 0 K (kcal/mol): -1384.22837819
Atomization energy at 298.15 K (kcal/mol): -1391.277814296
Atomization enthalpy at 298.15 K (kcal/mol): -1398.389373793
Atomization free energy at 298.15 K (kcal/mol): -1297.1207163551