Molecule SMILES: c1c2cncn2ncn1
Rotational constants A, B, C (GHz): 4.24077, 1.74725, 1.23742
Dipole moment mu (Debye): 1.006
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0751
HOMO-LUMO gap (Hartree): 0.1621
Electronic spatial extent r2 (Bohr^2): 902.5095
Zero-point vibrational energy (Hartree): 0.094231
Internal energy at 0 K (Hartree): -411.827776
Internal energy at 298.15 K (Hartree): -411.822079
Enthalpy at 298.15 K (Hartree): -411.821134
Free energy at 298.15 K (Hartree): -411.857829
Heat capacity at 298.15 K (cal/mol K): 22.451
Atomization energy at 0 K (kcal/mol): -1416.52626642
Atomization energy at 298.15 K (kcal/mol): -1424.505670864
Atomization enthalpy at 298.15 K (kcal/mol): -1431.615975343
Atomization free energy at 298.15 K (kcal/mol): -1325.266377532