Molecule SMILES: CC1C(O)C1(O)C(N)=O
Rotational constants A, B, C (GHz): 2.558, 1.20952, 1.15294
Dipole moment mu (Debye): 2.6122
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1175.248
Zero-point vibrational energy (Hartree): 0.145411
Internal energy at 0 K (Hartree): -476.242733
Internal energy at 298.15 K (Hartree): -476.232736
Enthalpy at 298.15 K (Hartree): -476.231792
Free energy at 298.15 K (Hartree): -476.27729
Heat capacity at 298.15 K (cal/mol K): 36.695
Atomization energy at 0 K (kcal/mol): -1712.3578543621
Atomization energy at 298.15 K (kcal/mol): -1722.081733826
Atomization enthalpy at 298.15 K (kcal/mol): -1732.157645839
Atomization free energy at 298.15 K (kcal/mol): -1590.6531113211