Molecule SMILES: C1CC(=O)C(=C1N)C=O
Rotational constants A, B, C (GHz): 2.16552, 1.68867, 0.96002
Dipole moment mu (Debye): 8.6275
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1162.3451
Zero-point vibrational energy (Hartree): 0.123754
Internal energy at 0 K (Hartree): -437.947618
Internal energy at 298.15 K (Hartree): -437.938788
Enthalpy at 298.15 K (Hartree): -437.937844
Free energy at 298.15 K (Hartree): -437.981623
Heat capacity at 298.15 K (cal/mol K): 31.556
Atomization energy at 0 K (kcal/mol): -1664.189008504
Atomization energy at 298.15 K (kcal/mol): -1672.868712992
Atomization enthalpy at 298.15 K (kcal/mol): -1681.758632995
Atomization free energy at 298.15 K (kcal/mol): -1555.764865939