Molecule SMILES: CC1OC=NC1C(N)=O
Rotational constants A, B, C (GHz): 2.70362, 1.50777, 1.11434
Dipole moment mu (Debye): 2.134
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1082.8355
Zero-point vibrational energy (Hartree): 0.136888
Internal energy at 0 K (Hartree): -455.199739
Internal energy at 298.15 K (Hartree): -455.191179
Enthalpy at 298.15 K (Hartree): -455.190235
Free energy at 298.15 K (Hartree): -455.233656
Heat capacity at 298.15 K (cal/mol K): 31.455
Atomization energy at 0 K (kcal/mol): -1673.4504138351
Atomization energy at 298.15 K (kcal/mol): -1683.1874709881
Atomization enthalpy at 298.15 K (kcal/mol): -1692.670386996
Atomization free energy at 298.15 K (kcal/mol): -1557.9774626731