Molecule SMILES: C1C(=O)NC=CC(=O)O1
Rotational constants A, B, C (GHz): 3.40633, 1.35825, 1.02213
Dipole moment mu (Debye): 4.5417
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1080.0652
Zero-point vibrational energy (Hartree): 0.10278
Internal energy at 0 K (Hartree): -473.888356
Internal energy at 298.15 K (Hartree): -473.881035
Enthalpy at 298.15 K (Hartree): -473.880091
Free energy at 298.15 K (Hartree): -473.920555
Heat capacity at 298.15 K (cal/mol K): 27.237
Atomization energy at 0 K (kcal/mol): -1490.6683372971
Atomization energy at 298.15 K (kcal/mol): -1498.517219869
Atomization enthalpy at 298.15 K (kcal/mol): -1506.221147862
Atomization free energy at 298.15 K (kcal/mol): -1394.225851578