Molecule SMILES: CC1=NC(OC=N)=NN1
Rotational constants A, B, C (GHz): 6.98845, 0.86551, 0.77638
Dipole moment mu (Debye): 5.7367
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1414.7156
Zero-point vibrational energy (Hartree): 0.113461
Internal energy at 0 K (Hartree): -450.155326
Internal energy at 298.15 K (Hartree): -450.14679
Enthalpy at 298.15 K (Hartree): -450.145846
Free energy at 298.15 K (Hartree): -450.19016
Heat capacity at 298.15 K (cal/mol K): 29.219
Atomization energy at 0 K (kcal/mol): -1485.048366693
Atomization energy at 298.15 K (kcal/mol): -1493.022751065
Atomization enthalpy at 298.15 K (kcal/mol): -1501.319675063
Atomization free energy at 298.15 K (kcal/mol): -1383.16161289