Molecule SMILES: CC1=CC(=N)OC(O)=N1
Rotational constants A, B, C (GHz): 2.09261, 1.82945, 0.982
Dipole moment mu (Debye): 1.316
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1141.354
Zero-point vibrational energy (Hartree): 0.112969
Internal energy at 0 K (Hartree): -454.002031
Internal energy at 298.15 K (Hartree): -453.994147
Enthalpy at 298.15 K (Hartree): -453.993203
Free energy at 298.15 K (Hartree): -454.034464
Heat capacity at 298.15 K (cal/mol K): 29.723
Atomization energy at 0 K (kcal/mol): -1549.729484377
Atomization energy at 298.15 K (kcal/mol): -1558.113632126
Atomization enthalpy at 298.15 K (kcal/mol): -1566.410556124
Atomization free energy at 298.15 K (kcal/mol): -1446.6962716311