Molecule SMILES: NC1=NC(N)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.09917, 1.99472, 1.02296
Dipole moment mu (Debye): 5.6678
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1077.8975
Zero-point vibrational energy (Hartree): 0.102216
Internal energy at 0 K (Hartree): -466.256617
Internal energy at 298.15 K (Hartree): -466.248062
Enthalpy at 298.15 K (Hartree): -466.247118
Free energy at 298.15 K (Hartree): -466.290298
Heat capacity at 298.15 K (cal/mol K): 30.844
Atomization energy at 0 K (kcal/mol): -1400.005209468
Atomization energy at 298.15 K (kcal/mol): -1407.078490916
Atomization enthalpy at 298.15 K (kcal/mol): -1414.782418909
Atomization free energy at 298.15 K (kcal/mol): -1303.772311755