Molecule SMILES: N=C1NN=NC(=N)C=C1
Rotational constants A, B, C (GHz): 3.52168, 1.38625, 0.99585
Dipole moment mu (Debye): 2.1148
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0813
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 1100.2345
Zero-point vibrational energy (Hartree): 0.102979
Internal energy at 0 K (Hartree): -429.000213
Internal energy at 298.15 K (Hartree): -428.992758
Enthalpy at 298.15 K (Hartree): -428.991814
Free energy at 298.15 K (Hartree): -429.034404
Heat capacity at 298.15 K (cal/mol K): 27.458
Atomization energy at 0 K (kcal/mol): -1375.785244595
Atomization energy at 298.15 K (kcal/mol): -1383.549413452
Atomization enthalpy at 298.15 K (kcal/mol): -1391.253341445
Atomization free energy at 298.15 K (kcal/mol): -1280.128400144