Molecule SMILES: CCC1=NC(=N)NN=N1
Rotational constants A, B, C (GHz): 2.94252, 1.36268, 0.94205
Dipole moment mu (Debye): 1.7933
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1208.1061
Zero-point vibrational energy (Hartree): 0.12489
Internal energy at 0 K (Hartree): -430.229589
Internal energy at 298.15 K (Hartree): -430.221368
Enthalpy at 298.15 K (Hartree): -430.220424
Free energy at 298.15 K (Hartree): -430.263058
Heat capacity at 298.15 K (cal/mol K): 29.936
Atomization energy at 0 K (kcal/mol): -1519.378129065
Atomization energy at 298.15 K (kcal/mol): -1528.438731516
Atomization enthalpy at 298.15 K (kcal/mol): -1537.328651519
Atomization free energy at 298.15 K (kcal/mol): -1409.897261344