Molecule SMILES: NC1=CC(O)=COC1=N
Rotational constants A, B, C (GHz): 3.14695, 1.39965, 0.96941
Dipole moment mu (Debye): 1.9632
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.156
Electronic spatial extent r2 (Bohr^2): 1134.1415
Zero-point vibrational energy (Hartree): 0.113574
Internal energy at 0 K (Hartree): -453.974753
Internal energy at 298.15 K (Hartree): -453.966847
Enthalpy at 298.15 K (Hartree): -453.965903
Free energy at 298.15 K (Hartree): -454.006743
Heat capacity at 298.15 K (cal/mol K): 31.218
Atomization energy at 0 K (kcal/mol): -1532.6122938751
Atomization energy at 298.15 K (kcal/mol): -1540.982636426
Atomization enthalpy at 298.15 K (kcal/mol): -1549.2795604241
Atomization free energy at 298.15 K (kcal/mol): -1429.301094642