Molecule SMILES: c1nc(c(o1)NC=N)O
Rotational constants A, B, C (GHz): 2.86075, 1.34393, 1.07352
Dipole moment mu (Debye): 2.292
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1104.4735
Zero-point vibrational energy (Hartree): 0.101982
Internal energy at 0 K (Hartree): -470.026302
Internal energy at 298.15 K (Hartree): -470.018188
Enthalpy at 298.15 K (Hartree): -470.017244
Free energy at 298.15 K (Hartree): -470.059959
Heat capacity at 298.15 K (cal/mol K): 28.963
Atomization energy at 0 K (kcal/mol): -1416.355583972
Atomization energy at 298.15 K (kcal/mol): -1423.706224398
Atomization enthalpy at 298.15 K (kcal/mol): -1431.410152391
Atomization free energy at 298.15 K (kcal/mol): -1320.467816209