Molecule SMILES: N=C1NC(=N)N=CN=C1
Rotational constants A, B, C (GHz): 2.54339, 1.80025, 1.12945
Dipole moment mu (Debye): 2.4499
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.1021
HOMO-LUMO gap (Hartree): 0.1495
Electronic spatial extent r2 (Bohr^2): 1016.6001
Zero-point vibrational energy (Hartree): 0.103884
Internal energy at 0 K (Hartree): -429.05768
Internal energy at 298.15 K (Hartree): -429.050375
Enthalpy at 298.15 K (Hartree): -429.04943
Free energy at 298.15 K (Hartree): -429.089976
Heat capacity at 298.15 K (cal/mol K): 27.239
Atomization energy at 0 K (kcal/mol): -1411.846304298
Atomization energy at 298.15 K (kcal/mol): -1419.704599505
Atomization enthalpy at 298.15 K (kcal/mol): -1427.407899989
Atomization free energy at 298.15 K (kcal/mol): -1315.000330292