Molecule SMILES: OC1=NC(=N)C=NN1
Rotational constants A, B, C (GHz): 3.93476, 2.0623, 1.35311
Dipole moment mu (Debye): 3.7526
Isotropic polarizability alpha (Bohr^3): 60.86
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 819.9583
Zero-point vibrational energy (Hartree): 0.086768
Internal energy at 0 K (Hartree): -410.860459
Internal energy at 298.15 K (Hartree): -410.854115
Enthalpy at 298.15 K (Hartree): -410.853171
Free energy at 298.15 K (Hartree): -410.891067
Heat capacity at 298.15 K (cal/mol K): 23.827
Atomization energy at 0 K (kcal/mol): -1204.207341252
Atomization energy at 298.15 K (kcal/mol): -1210.890939611
Atomization enthalpy at 298.15 K (kcal/mol): -1217.409503103
Atomization free energy at 298.15 K (kcal/mol): -1122.166814592