Molecule SMILES: OC1=CC(=N)NC(O)=N1
Rotational constants A, B, C (GHz): 2.02785, 1.88967, 0.97816
Dipole moment mu (Debye): 4.7585
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1107.0452
Zero-point vibrational energy (Hartree): 0.103521
Internal energy at 0 K (Hartree): -470.071201
Internal energy at 298.15 K (Hartree): -470.063887
Enthalpy at 298.15 K (Hartree): -470.062942
Free energy at 298.15 K (Hartree): -470.102866
Heat capacity at 298.15 K (cal/mol K): 28.747
Atomization energy at 0 K (kcal/mol): -1444.530110563
Atomization energy at 298.15 K (kcal/mol): -1452.382758189
Atomization enthalpy at 298.15 K (kcal/mol): -1460.086058673
Atomization free energy at 298.15 K (kcal/mol): -1347.392344872