Molecule SMILES: COC1=NC(=N)OC=C1
Rotational constants A, B, C (GHz): 3.05811, 1.40464, 0.96839
Dipole moment mu (Debye): 3.6886
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1153.6284
Zero-point vibrational energy (Hartree): 0.113416
Internal energy at 0 K (Hartree): -453.978752
Internal energy at 298.15 K (Hartree): -453.970919
Enthalpy at 298.15 K (Hartree): -453.969974
Free energy at 298.15 K (Hartree): -454.011509
Heat capacity at 298.15 K (cal/mol K): 28.736
Atomization energy at 0 K (kcal/mol): -1535.121702366
Atomization energy at 298.15 K (kcal/mol): -1543.537853074
Atomization enthalpy at 298.15 K (kcal/mol): -1551.834149563
Atomization free energy at 298.15 K (kcal/mol): -1432.291802536