Molecule SMILES: CC1C(O)C(C=O)N1C
Rotational constants A, B, C (GHz): 2.22805, 1.48149, 1.01181
Dipole moment mu (Debye): 2.9361
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1222.3484
Zero-point vibrational energy (Hartree): 0.168114
Internal energy at 0 K (Hartree): -440.268729
Internal energy at 298.15 K (Hartree): -440.25892
Enthalpy at 298.15 K (Hartree): -440.257975
Free energy at 298.15 K (Hartree): -440.303417
Heat capacity at 298.15 K (cal/mol K): 35.696
Atomization energy at 0 K (kcal/mol): -1865.0038111751
Atomization energy at 298.15 K (kcal/mol): -1876.623395328
Atomization enthalpy at 298.15 K (kcal/mol): -1887.884671842
Atomization free energy at 298.15 K (kcal/mol): -1730.2663337131