Molecule SMILES: N=C1CC2=C(NN=N2)N1
Rotational constants A, B, C (GHz): 5.06246, 1.30827, 1.04776
Dipole moment mu (Debye): 5.1866
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1048.3253
Zero-point vibrational energy (Hartree): 0.104144
Internal energy at 0 K (Hartree): -429.041759
Internal energy at 298.15 K (Hartree): -429.034937
Enthalpy at 298.15 K (Hartree): -429.033993
Free energy at 298.15 K (Hartree): -429.072943
Heat capacity at 298.15 K (cal/mol K): 26.469
Atomization energy at 0 K (kcal/mol): -1401.855733509
Atomization energy at 298.15 K (kcal/mol): -1410.017115563
Atomization enthalpy at 298.15 K (kcal/mol): -1417.721043556
Atomization free energy at 298.15 K (kcal/mol): -1304.311969495