Molecule SMILES: N=C1C=NNC(=N)N=C1
Rotational constants A, B, C (GHz): 3.3683, 1.44686, 1.03676
Dipole moment mu (Debye): 1.3983
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0933
HOMO-LUMO gap (Hartree): 0.1518
Electronic spatial extent r2 (Bohr^2): 1073.7343
Zero-point vibrational energy (Hartree): 0.103888
Internal energy at 0 K (Hartree): -429.025807
Internal energy at 298.15 K (Hartree): -429.018566
Enthalpy at 298.15 K (Hartree): -429.017622
Free energy at 298.15 K (Hartree): -429.058225
Heat capacity at 298.15 K (cal/mol K): 27.053
Atomization energy at 0 K (kcal/mol): -1391.845709941
Atomization energy at 298.15 K (kcal/mol): -1399.744165724
Atomization enthalpy at 298.15 K (kcal/mol): -1407.448093717
Atomization free energy at 298.15 K (kcal/mol): -1295.076292033