Molecule SMILES: c12c(n[nH]c1[nH]nn2)N
Rotational constants A, B, C (GHz): 3.55927, 1.67032, 1.13844
Dipole moment mu (Debye): 3.6384
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 964.3349
Zero-point vibrational energy (Hartree): 0.092941
Internal energy at 0 K (Hartree): -445.082371
Internal energy at 298.15 K (Hartree): -445.075345
Enthalpy at 298.15 K (Hartree): -445.074401
Free energy at 298.15 K (Hartree): -445.113525
Heat capacity at 298.15 K (cal/mol K): 26.882
Atomization energy at 0 K (kcal/mol): -1278.735957673
Atomization energy at 298.15 K (kcal/mol): -1285.880147638
Atomization enthalpy at 298.15 K (kcal/mol): -1292.991079626
Atomization free energy at 298.15 K (kcal/mol): -1187.550742356