Molecule SMILES: N=C1NC=NC(=N)C=N1
Rotational constants A, B, C (GHz): 3.59159, 1.40824, 1.0116
Dipole moment mu (Debye): 2.2152
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0855
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1085.2252
Zero-point vibrational energy (Hartree): 0.104615
Internal energy at 0 K (Hartree): -429.066778
Internal energy at 298.15 K (Hartree): -429.059499
Enthalpy at 298.15 K (Hartree): -429.058555
Free energy at 298.15 K (Hartree): -429.100558
Heat capacity at 298.15 K (cal/mol K): 26.704
Atomization energy at 0 K (kcal/mol): -1417.55538118
Atomization energy at 298.15 K (kcal/mol): -1425.429991621
Atomization enthalpy at 298.15 K (kcal/mol): -1433.133919614
Atomization free energy at 298.15 K (kcal/mol): -1321.64063053