Molecule SMILES: C1C=CNC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 2.48338, 1.82415, 1.17579
Dipole moment mu (Debye): 5.2525
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0618
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 996.6536
Zero-point vibrational energy (Hartree): 0.101783
Internal energy at 0 K (Hartree): -473.864414
Internal energy at 298.15 K (Hartree): -473.856741
Enthalpy at 298.15 K (Hartree): -473.855797
Free energy at 298.15 K (Hartree): -473.897204
Heat capacity at 298.15 K (cal/mol K): 27.822
Atomization energy at 0 K (kcal/mol): -1475.6445168191
Atomization energy at 298.15 K (kcal/mol): -1483.2725162231
Atomization enthalpy at 298.15 K (kcal/mol): -1490.976444216
Atomization free energy at 298.15 K (kcal/mol): -1379.572888919