Molecule SMILES: NC1=NC2C3NC3C2O1
Rotational constants A, B, C (GHz): 3.66526, 1.52788, 1.45766
Dipole moment mu (Debye): 2.2984
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 933.2333
Zero-point vibrational energy (Hartree): 0.12745
Internal energy at 0 K (Hartree): -434.034576
Internal energy at 298.15 K (Hartree): -434.027865
Enthalpy at 298.15 K (Hartree): -434.026921
Free energy at 298.15 K (Hartree): -434.06544
Heat capacity at 298.15 K (cal/mol K): 27.452
Atomization energy at 0 K (kcal/mol): -1557.880826287
Atomization energy at 298.15 K (kcal/mol): -1567.889594837
Atomization enthalpy at 298.15 K (kcal/mol): -1576.77951484
Atomization free energy at 298.15 K (kcal/mol): -1447.125487787