Molecule SMILES: c1c-2ncnc2nn[nH]1
Rotational constants A, B, C (GHz): 4.14406, 1.78607, 1.24813
Dipole moment mu (Debye): 5.4468
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0779
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 881.709
Zero-point vibrational energy (Hartree): 0.082358
Internal energy at 0 K (Hartree): -427.851108
Internal energy at 298.15 K (Hartree): -427.845541
Enthalpy at 298.15 K (Hartree): -427.844597
Free energy at 298.15 K (Hartree): -427.881038
Heat capacity at 298.15 K (cal/mol K): 21.886
Atomization energy at 0 K (kcal/mol): -1282.563135064
Atomization energy at 298.15 K (kcal/mol): -1289.734935425
Atomization enthalpy at 298.15 K (kcal/mol): -1296.252871408
Atomization free energy at 298.15 K (kcal/mol): -1197.603436536