Molecule SMILES: NC1=CNC=C(O)C1=N
Rotational constants A, B, C (GHz): 2.36623, 1.82545, 1.0317
Dipole moment mu (Debye): 5.5385
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.1635
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1088.7518
Zero-point vibrational energy (Hartree): 0.126509
Internal energy at 0 K (Hartree): -434.097942
Internal energy at 298.15 K (Hartree): -434.089624
Enthalpy at 298.15 K (Hartree): -434.088679
Free energy at 298.15 K (Hartree): -434.130198
Heat capacity at 298.15 K (cal/mol K): 32.551
Atomization energy at 0 K (kcal/mol): -1597.643561581
Atomization energy at 298.15 K (kcal/mol): -1606.643923168
Atomization enthalpy at 298.15 K (kcal/mol): -1615.533215662
Atomization free energy at 298.15 K (kcal/mol): -1487.761715609