Molecule SMILES: N=C1NN=NC=NC1=N
Rotational constants A, B, C (GHz): 2.5963, 1.87134, 1.24712
Dipole moment mu (Debye): 2.4463
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.1002
HOMO-LUMO gap (Hartree): 0.1578
Electronic spatial extent r2 (Bohr^2): 947.7847
Zero-point vibrational energy (Hartree): 0.090528
Internal energy at 0 K (Hartree): -445.044096
Internal energy at 298.15 K (Hartree): -445.036786
Enthalpy at 298.15 K (Hartree): -445.035842
Free energy at 298.15 K (Hartree): -445.076417
Heat capacity at 298.15 K (cal/mol K): 26.782
Atomization energy at 0 K (kcal/mol): -1254.718050698
Atomization energy at 298.15 K (kcal/mol): -1261.684028107
Atomization enthalpy at 298.15 K (kcal/mol): -1268.794960095
Atomization free energy at 298.15 K (kcal/mol): -1164.265138384