Molecule SMILES: c1(nnc2n1nn[nH]2)N
Rotational constants A, B, C (GHz): 3.61543, 1.78643, 1.19788
Dipole moment mu (Debye): 2.1976
Isotropic polarizability alpha (Bohr^3): 62.09
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 913.3335
Zero-point vibrational energy (Hartree): 0.080568
Internal energy at 0 K (Hartree): -461.113512
Internal energy at 298.15 K (Hartree): -461.106869
Enthalpy at 298.15 K (Hartree): -461.105925
Free energy at 298.15 K (Hartree): -461.144428
Heat capacity at 298.15 K (cal/mol K): 25.048
Atomization energy at 0 K (kcal/mol): -1149.673044098
Atomization energy at 298.15 K (kcal/mol): -1156.168389757
Atomization enthalpy at 298.15 K (kcal/mol): -1162.68632574
Atomization free energy at 298.15 K (kcal/mol): -1064.715855606