Molecule SMILES: OC1C2C3NC(=O)C1C23
Rotational constants A, B, C (GHz): 2.55832, 2.0375, 1.54813
Dipole moment mu (Debye): 3.2806
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 881.1963
Zero-point vibrational energy (Hartree): 0.126391
Internal energy at 0 K (Hartree): -437.887288
Internal energy at 298.15 K (Hartree): -437.880319
Enthalpy at 298.15 K (Hartree): -437.879375
Free energy at 298.15 K (Hartree): -437.918463
Heat capacity at 298.15 K (cal/mol K): 27.985
Atomization energy at 0 K (kcal/mol): -1626.3313905341
Atomization energy at 298.15 K (kcal/mol): -1636.178889271
Atomization enthalpy at 298.15 K (kcal/mol): -1645.068809274
Atomization free energy at 298.15 K (kcal/mol): -1516.131397499