Molecule SMILES: N=C1CC2=C(N1)N=NN2
Rotational constants A, B, C (GHz): 5.09384, 1.30771, 1.04829
Dipole moment mu (Debye): 2.0697
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1048.1717
Zero-point vibrational energy (Hartree): 0.104475
Internal energy at 0 K (Hartree): -429.045011
Internal energy at 298.15 K (Hartree): -429.038164
Enthalpy at 298.15 K (Hartree): -429.037219
Free energy at 298.15 K (Hartree): -429.076367
Heat capacity at 298.15 K (cal/mol K): 26.248
Atomization energy at 0 K (kcal/mol): -1403.896392777
Atomization energy at 298.15 K (kcal/mol): -1412.042087106
Atomization enthalpy at 298.15 K (kcal/mol): -1419.74538759
Atomization free energy at 298.15 K (kcal/mol): -1306.460560311