Molecule SMILES: Cn1ccc(n1)NC=N
Rotational constants A, B, C (GHz): 5.47521, 0.958, 0.81955
Dipole moment mu (Debye): 1.5975
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1371.8907
Zero-point vibrational energy (Hartree): 0.138207
Internal energy at 0 K (Hartree): -414.214546
Internal energy at 298.15 K (Hartree): -414.205927
Enthalpy at 298.15 K (Hartree): -414.204982
Free energy at 298.15 K (Hartree): -414.248778
Heat capacity at 298.15 K (cal/mol K): 30.932
Atomization energy at 0 K (kcal/mol): -1658.542682522
Atomization energy at 298.15 K (kcal/mol): -1668.242716644
Atomization enthalpy at 298.15 K (kcal/mol): -1677.725005143
Atomization free energy at 298.15 K (kcal/mol): -1543.163230201