Molecule SMILES: c1c-2ncnc2n[nH]n1
Rotational constants A, B, C (GHz): 4.16624, 1.79012, 1.25212
Dipole moment mu (Debye): 3.2251
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0902
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 879.1718
Zero-point vibrational energy (Hartree): 0.083266
Internal energy at 0 K (Hartree): -427.858979
Internal energy at 298.15 K (Hartree): -427.853513
Enthalpy at 298.15 K (Hartree): -427.852569
Free energy at 298.15 K (Hartree): -427.888835
Heat capacity at 298.15 K (cal/mol K): 21.446
Atomization energy at 0 K (kcal/mol): -1287.502258403
Atomization energy at 298.15 K (kcal/mol): -1294.737437173
Atomization enthalpy at 298.15 K (kcal/mol): -1301.255373156
Atomization free energy at 298.15 K (kcal/mol): -1202.496124209