Molecule SMILES: OC1C2C3NC1C(=O)C23
Rotational constants A, B, C (GHz): 3.03103, 1.66499, 1.50225
Dipole moment mu (Debye): 2.7275
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 907.7988
Zero-point vibrational energy (Hartree): 0.127547
Internal energy at 0 K (Hartree): -437.887876
Internal energy at 298.15 K (Hartree): -437.881363
Enthalpy at 298.15 K (Hartree): -437.880418
Free energy at 298.15 K (Hartree): -437.918624
Heat capacity at 298.15 K (cal/mol K): 26.84
Atomization energy at 0 K (kcal/mol): -1626.7003658261
Atomization energy at 298.15 K (kcal/mol): -1636.8340086671
Atomization enthalpy at 298.15 K (kcal/mol): -1645.723301161
Atomization free energy at 298.15 K (kcal/mol): -1516.2324264481