Molecule SMILES: c1n[nH]c2n1c(nn2)N
Rotational constants A, B, C (GHz): 3.63153, 1.72869, 1.17481
Dipole moment mu (Debye): 3.7004
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 942.2958
Zero-point vibrational energy (Hartree): 0.093026
Internal energy at 0 K (Hartree): -445.099691
Internal energy at 298.15 K (Hartree): -445.092832
Enthalpy at 298.15 K (Hartree): -445.091888
Free energy at 298.15 K (Hartree): -445.130828
Heat capacity at 298.15 K (cal/mol K): 25.866
Atomization energy at 0 K (kcal/mol): -1289.604413553
Atomization energy at 298.15 K (kcal/mol): -1296.853397521
Atomization enthalpy at 298.15 K (kcal/mol): -1303.964329509
Atomization free energy at 298.15 K (kcal/mol): -1198.408530583