Molecule SMILES: C1C=CCN1C(=O)C=O
Rotational constants A, B, C (GHz): 3.03482, 1.36161, 0.95089
Dipole moment mu (Debye): 2.9112
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1166.4413
Zero-point vibrational energy (Hartree): 0.124245
Internal energy at 0 K (Hartree): -437.924047
Internal energy at 298.15 K (Hartree): -437.915861
Enthalpy at 298.15 K (Hartree): -437.914917
Free energy at 298.15 K (Hartree): -437.957484
Heat capacity at 298.15 K (cal/mol K): 29.295
Atomization energy at 0 K (kcal/mol): -1649.397993865
Atomization energy at 298.15 K (kcal/mol): -1658.481814149
Atomization enthalpy at 298.15 K (kcal/mol): -1667.371734152
Atomization free energy at 298.15 K (kcal/mol): -1540.6174261881