Molecule SMILES: c12c([nH]nc1[nH]nn2)N
Rotational constants A, B, C (GHz): 3.54462, 1.68052, 1.14185
Dipole moment mu (Debye): 3.934
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 962.149
Zero-point vibrational energy (Hartree): 0.093217
Internal energy at 0 K (Hartree): -445.080586
Internal energy at 298.15 K (Hartree): -445.073673
Enthalpy at 298.15 K (Hartree): -445.072729
Free energy at 298.15 K (Hartree): -445.111678
Heat capacity at 298.15 K (cal/mol K): 26.529
Atomization energy at 0 K (kcal/mol): -1277.615854108
Atomization energy at 298.15 K (kcal/mol): -1284.83095259
Atomization enthalpy at 298.15 K (kcal/mol): -1291.941884578
Atomization free energy at 298.15 K (kcal/mol): -1186.391733233