Molecule SMILES: NC1=CC(=N)OC(O)=N1
Rotational constants A, B, C (GHz): 2.10677, 1.87766, 0.99321
Dipole moment mu (Debye): 1.9312
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1100.7105
Zero-point vibrational energy (Hartree): 0.102343
Internal energy at 0 K (Hartree): -470.061603
Internal energy at 298.15 K (Hartree): -470.053934
Enthalpy at 298.15 K (Hartree): -470.05299
Free energy at 298.15 K (Hartree): -470.093587
Heat capacity at 298.15 K (cal/mol K): 29.744
Atomization energy at 0 K (kcal/mol): -1438.507279181
Atomization energy at 298.15 K (kcal/mol): -1446.137161112
Atomization enthalpy at 298.15 K (kcal/mol): -1453.8410891051
Atomization free energy at 298.15 K (kcal/mol): -1341.569688861