Molecule SMILES: c1c([nH]c2n1cnn2)N
Rotational constants A, B, C (GHz): 5.49502, 1.31183, 1.06222
Dipole moment mu (Debye): 7.3261
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1043.0857
Zero-point vibrational energy (Hartree): 0.104649
Internal energy at 0 K (Hartree): -429.061489
Internal energy at 298.15 K (Hartree): -429.054573
Enthalpy at 298.15 K (Hartree): -429.053629
Free energy at 298.15 K (Hartree): -429.092493
Heat capacity at 298.15 K (cal/mol K): 27.099
Atomization energy at 0 K (kcal/mol): -1414.236486079
Atomization energy at 298.15 K (kcal/mol): -1422.338882287
Atomization enthalpy at 298.15 K (kcal/mol): -1430.04281028
Atomization free energy at 298.15 K (kcal/mol): -1316.579770445