Molecule SMILES: CC1=NC(O)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.09843, 1.94722, 1.01635
Dipole moment mu (Debye): 1.773
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1094.4342
Zero-point vibrational energy (Hartree): 0.101839
Internal energy at 0 K (Hartree): -470.067526
Internal energy at 298.15 K (Hartree): -470.059796
Enthalpy at 298.15 K (Hartree): -470.058852
Free energy at 298.15 K (Hartree): -470.100284
Heat capacity at 298.15 K (cal/mol K): 28.163
Atomization energy at 0 K (kcal/mol): -1442.224014988
Atomization energy at 298.15 K (kcal/mol): -1449.81561887
Atomization enthalpy at 298.15 K (kcal/mol): -1457.519546863
Atomization free energy at 298.15 K (kcal/mol): -1345.772116634