Molecule SMILES: C1C=C(CC(=O)N1)C=O
Rotational constants A, B, C (GHz): 2.90982, 1.2308, 0.8741
Dipole moment mu (Debye): 5.4468
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1245.0264
Zero-point vibrational energy (Hartree): 0.125062
Internal energy at 0 K (Hartree): -437.947935
Internal energy at 298.15 K (Hartree): -437.93978
Enthalpy at 298.15 K (Hartree): -437.938835
Free energy at 298.15 K (Hartree): -437.981533
Heat capacity at 298.15 K (cal/mol K): 29.482
Atomization energy at 0 K (kcal/mol): -1664.387928857
Atomization energy at 298.15 K (kcal/mol): -1673.4912019201
Atomization enthalpy at 298.15 K (kcal/mol): -1682.380494414
Atomization free energy at 298.15 K (kcal/mol): -1555.7083901291