Molecule SMILES: c1c2ncncn2nn1
Rotational constants A, B, C (GHz): 4.30814, 1.79139, 1.26527
Dipole moment mu (Debye): 2.1504
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0848
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 872.4078
Zero-point vibrational energy (Hartree): 0.081975
Internal energy at 0 K (Hartree): -427.869132
Internal energy at 298.15 K (Hartree): -427.863576
Enthalpy at 298.15 K (Hartree): -427.862632
Free energy at 298.15 K (Hartree): -427.899103
Heat capacity at 298.15 K (cal/mol K): 21.544
Atomization energy at 0 K (kcal/mol): -1293.87335728
Atomization energy at 298.15 K (kcal/mol): -1301.0520602401
Atomization enthalpy at 298.15 K (kcal/mol): -1307.569996223
Atomization free energy at 298.15 K (kcal/mol): -1208.939386621