Molecule SMILES: N=C1COC(=O)C(=O)N1
Rotational constants A, B, C (GHz): 2.98858, 1.50809, 1.02852
Dipole moment mu (Debye): 4.0753
Isotropic polarizability alpha (Bohr^3): 63.17
HOMO energy (Hartree): -0.2814
LUMO energy (Hartree): -0.0784
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1057.8721
Zero-point vibrational energy (Hartree): 0.090489
Internal energy at 0 K (Hartree): -489.942817
Internal energy at 298.15 K (Hartree): -489.935369
Enthalpy at 298.15 K (Hartree): -489.934425
Free energy at 298.15 K (Hartree): -489.975412
Heat capacity at 298.15 K (cal/mol K): 27.022
Atomization energy at 0 K (kcal/mol): -1376.2389336021
Atomization energy at 298.15 K (kcal/mol): -1383.118942278
Atomization enthalpy at 298.15 K (kcal/mol): -1390.229874266
Atomization free energy at 298.15 K (kcal/mol): -1286.422315414