Molecule SMILES: OC1C=CNC(=O)C=C1
Rotational constants A, B, C (GHz): 3.15837, 1.27807, 0.96142
Dipole moment mu (Debye): 2.2465
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1173.1295
Zero-point vibrational energy (Hartree): 0.126578
Internal energy at 0 K (Hartree): -437.918749
Internal energy at 298.15 K (Hartree): -437.910881
Enthalpy at 298.15 K (Hartree): -437.909937
Free energy at 298.15 K (Hartree): -437.951679
Heat capacity at 298.15 K (cal/mol K): 29.864
Atomization energy at 0 K (kcal/mol): -1646.073451183
Atomization energy at 298.15 K (kcal/mol): -1655.356819329
Atomization enthalpy at 298.15 K (kcal/mol): -1664.246739332
Atomization free energy at 298.15 K (kcal/mol): -1536.9747364431