Molecule SMILES: c1c([nH]nn1)N
Rotational constants A, B, C (GHz): 9.71187, 3.64488, 2.66238
Dipole moment mu (Debye): 5.383
Isotropic polarizability alpha (Bohr^3): 44.26
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 454.6522
Zero-point vibrational energy (Hartree): 0.075741
Internal energy at 0 K (Hartree): -297.520999
Internal energy at 298.15 K (Hartree): -297.515908
Enthalpy at 298.15 K (Hartree): -297.514964
Free energy at 298.15 K (Hartree): -297.549226
Heat capacity at 298.15 K (cal/mol K): 18.253
Atomization energy at 0 K (kcal/mol): -935.565090771
Atomization energy at 298.15 K (kcal/mol): -941.25722491
Atomization enthalpy at 298.15 K (kcal/mol): -946.59105141
Atomization free energy at 298.15 K (kcal/mol): -870.540725664