Molecule SMILES: OC1=NNC(OC=N)=C1
Rotational constants A, B, C (GHz): 5.49439, 0.87755, 0.76442
Dipole moment mu (Debye): 1.529
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1382.4063
Zero-point vibrational energy (Hartree): 0.101731
Internal energy at 0 K (Hartree): -470.014144
Internal energy at 298.15 K (Hartree): -470.006084
Enthalpy at 298.15 K (Hartree): -470.00514
Free energy at 298.15 K (Hartree): -470.047438
Heat capacity at 298.15 K (cal/mol K): 29.176
Atomization energy at 0 K (kcal/mol): -1408.72632955
Atomization energy at 298.15 K (kcal/mol): -1416.110855462
Atomization enthalpy at 298.15 K (kcal/mol): -1423.814783455
Atomization free energy at 298.15 K (kcal/mol): -1312.61077602