Molecule SMILES: CC1=C(N)NN=NC1=N
Rotational constants A, B, C (GHz): 2.32482, 1.88882, 1.05096
Dipole moment mu (Debye): 5.984
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 1083.2471
Zero-point vibrational energy (Hartree): 0.1254
Internal energy at 0 K (Hartree): -430.23043
Internal energy at 298.15 K (Hartree): -430.221869
Enthalpy at 298.15 K (Hartree): -430.220924
Free energy at 298.15 K (Hartree): -430.263685
Heat capacity at 298.15 K (cal/mol K): 31.787
Atomization energy at 0 K (kcal/mol): -1519.905864134
Atomization energy at 298.15 K (kcal/mol): -1528.753113525
Atomization enthalpy at 298.15 K (kcal/mol): -1537.6424060191
Atomization free energy at 298.15 K (kcal/mol): -1410.290709487