Molecule SMILES: c1ncncn1
Rotational constants A, B, C (GHz): 6.4674, 6.46702, 3.2336
Dipole moment mu (Debye): 0.0001
Isotropic polarizability alpha (Bohr^3): 43.74
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 384.8085
Zero-point vibrational energy (Hartree): 0.065246
Internal energy at 0 K (Hartree): -280.31408
Internal energy at 298.15 K (Hartree): -280.30997
Enthalpy at 298.15 K (Hartree): -280.309026
Free energy at 298.15 K (Hartree): -280.341405
Heat capacity at 298.15 K (cal/mol K): 14.209
Atomization energy at 0 K (kcal/mol): -954.668347258
Atomization energy at 298.15 K (kcal/mol): -960.088142491
Atomization enthalpy at 298.15 K (kcal/mol): -964.828972986
Atomization free energy at 298.15 K (kcal/mol): -896.071556838