Molecule SMILES: c12c(nc([nH]1)N)nn[nH]2
Rotational constants A, B, C (GHz): 5.52893, 1.32368, 1.07058
Dipole moment mu (Debye): 7.5258
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1019.689
Zero-point vibrational energy (Hartree): 0.093123
Internal energy at 0 K (Hartree): -445.102607
Internal energy at 298.15 K (Hartree): -445.095752
Enthalpy at 298.15 K (Hartree): -445.094808
Free energy at 298.15 K (Hartree): -445.133564
Heat capacity at 298.15 K (cal/mol K): 26.449
Atomization energy at 0 K (kcal/mol): -1291.434229797
Atomization energy at 298.15 K (kcal/mol): -1298.685723801
Atomization enthalpy at 298.15 K (kcal/mol): -1305.796655789
Atomization free energy at 298.15 K (kcal/mol): -1200.125395207