Molecule SMILES: C1C(=CNC(=O)O1)C=O
Rotational constants A, B, C (GHz): 4.88588, 1.03784, 0.86829
Dipole moment mu (Debye): 3.8822
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 1223.0274
Zero-point vibrational energy (Hartree): 0.102003
Internal energy at 0 K (Hartree): -473.888949
Internal energy at 298.15 K (Hartree): -473.881271
Enthalpy at 298.15 K (Hartree): -473.880327
Free energy at 298.15 K (Hartree): -473.921803
Heat capacity at 298.15 K (cal/mol K): 27.548
Atomization energy at 0 K (kcal/mol): -1491.0404501341
Atomization energy at 298.15 K (kcal/mol): -1498.6653119931
Atomization enthalpy at 298.15 K (kcal/mol): -1506.3692399861
Atomization free energy at 298.15 K (kcal/mol): -1395.00898281