Molecule SMILES: O=COC1C2NC(=O)C12
Rotational constants A, B, C (GHz): 2.88232, 1.33623, 1.08561
Dipole moment mu (Debye): 4.9466
Isotropic polarizability alpha (Bohr^3): 62.64
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1080.4466
Zero-point vibrational energy (Hartree): 0.100236
Internal energy at 0 K (Hartree): -473.822519
Internal energy at 298.15 K (Hartree): -473.814809
Enthalpy at 298.15 K (Hartree): -473.813865
Free energy at 298.15 K (Hartree): -473.85579
Heat capacity at 298.15 K (cal/mol K): 27.609
Atomization energy at 0 K (kcal/mol): -1449.3550272641
Atomization energy at 298.15 K (kcal/mol): -1456.9598088351
Atomization enthalpy at 298.15 K (kcal/mol): -1464.6637368281
Atomization free energy at 298.15 K (kcal/mol): -1353.585231193