Molecule SMILES: c12c(nc([nH]1)N)n[nH]n2
Rotational constants A, B, C (GHz): 5.48234, 1.35057, 1.08543
Dipole moment mu (Debye): 4.0868
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1008.3362
Zero-point vibrational energy (Hartree): 0.093905
Internal energy at 0 K (Hartree): -445.117542
Internal energy at 298.15 K (Hartree): -445.110728
Enthalpy at 298.15 K (Hartree): -445.109784
Free energy at 298.15 K (Hartree): -445.148426
Heat capacity at 298.15 K (cal/mol K): 26.287
Atomization energy at 0 K (kcal/mol): -1300.806076712
Atomization energy at 298.15 K (kcal/mol): -1308.083298585
Atomization enthalpy at 298.15 K (kcal/mol): -1315.194230573
Atomization free energy at 298.15 K (kcal/mol): -1209.451433965