Molecule SMILES: Cc1c(nc[nH]1)NC=N
Rotational constants A, B, C (GHz): 3.01473, 1.36275, 0.97284
Dipole moment mu (Debye): 1.3115
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.1891
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1181.8131
Zero-point vibrational energy (Hartree): 0.138524
Internal energy at 0 K (Hartree): -414.235727
Internal energy at 298.15 K (Hartree): -414.227268
Enthalpy at 298.15 K (Hartree): -414.226324
Free energy at 298.15 K (Hartree): -414.269301
Heat capacity at 298.15 K (cal/mol K): 31.289
Atomization energy at 0 K (kcal/mol): -1671.833950651
Atomization energy at 298.15 K (kcal/mol): -1681.634386213
Atomization enthalpy at 298.15 K (kcal/mol): -1691.117302221
Atomization free energy at 298.15 K (kcal/mol): -1556.041597408