Molecule SMILES: C1C(=O)C=CNC(=O)O1
Rotational constants A, B, C (GHz): 3.49186, 1.34444, 1.00945
Dipole moment mu (Debye): 3.8293
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1086.3986
Zero-point vibrational energy (Hartree): 0.102781
Internal energy at 0 K (Hartree): -473.882765
Internal energy at 298.15 K (Hartree): -473.875407
Enthalpy at 298.15 K (Hartree): -473.874463
Free energy at 298.15 K (Hartree): -473.91507
Heat capacity at 298.15 K (cal/mol K): 27.199
Atomization energy at 0 K (kcal/mol): -1487.1599344781
Atomization energy at 298.15 K (kcal/mol): -1494.985599217
Atomization enthalpy at 298.15 K (kcal/mol): -1502.68952721
Atomization free energy at 298.15 K (kcal/mol): -1390.7839647131