Molecule SMILES: OC1C2NC=NC1C2=O
Rotational constants A, B, C (GHz): 2.65264, 1.76708, 1.58934
Dipole moment mu (Debye): 3.252
Isotropic polarizability alpha (Bohr^3): 65.0
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 886.2492
Zero-point vibrational energy (Hartree): 0.114248
Internal energy at 0 K (Hartree): -453.932486
Internal energy at 298.15 K (Hartree): -453.925276
Enthalpy at 298.15 K (Hartree): -453.924332
Free energy at 298.15 K (Hartree): -453.963824
Heat capacity at 298.15 K (cal/mol K): 28.175
Atomization energy at 0 K (kcal/mol): -1506.089370972
Atomization energy at 298.15 K (kcal/mol): -1514.896459787
Atomization enthalpy at 298.15 K (kcal/mol): -1523.193383785
Atomization free energy at 298.15 K (kcal/mol): -1402.369035871