Molecule SMILES: CCC1=NC(=N)N=NN1
Rotational constants A, B, C (GHz): 3.0685, 1.33063, 0.95434
Dipole moment mu (Debye): 5.2458
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1200.5666
Zero-point vibrational energy (Hartree): 0.125094
Internal energy at 0 K (Hartree): -430.229921
Internal energy at 298.15 K (Hartree): -430.221672
Enthalpy at 298.15 K (Hartree): -430.220728
Free energy at 298.15 K (Hartree): -430.26364
Heat capacity at 298.15 K (cal/mol K): 29.933
Atomization energy at 0 K (kcal/mol): -1519.586462053
Atomization energy at 298.15 K (kcal/mol): -1528.629494252
Atomization enthalpy at 298.15 K (kcal/mol): -1537.519414255
Atomization free energy at 298.15 K (kcal/mol): -1410.262471582