Molecule SMILES: NC1=CC(O)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.15249, 1.85243, 0.99594
Dipole moment mu (Debye): 4.341
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1097.0866
Zero-point vibrational energy (Hartree): 0.102519
Internal energy at 0 K (Hartree): -470.062766
Internal energy at 298.15 K (Hartree): -470.055087
Enthalpy at 298.15 K (Hartree): -470.054142
Free energy at 298.15 K (Hartree): -470.094931
Heat capacity at 298.15 K (cal/mol K): 29.525
Atomization energy at 0 K (kcal/mol): -1439.237072148
Atomization energy at 298.15 K (kcal/mol): -1446.860678989
Atomization enthalpy at 298.15 K (kcal/mol): -1454.563979473
Atomization free energy at 298.15 K (kcal/mol): -1342.413060957