Molecule SMILES: OC12C3NC1C(=O)OC23
Rotational constants A, B, C (GHz): 3.08887, 1.56824, 1.51142
Dipole moment mu (Debye): 2.9789
Isotropic polarizability alpha (Bohr^3): 60.9
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 899.6364
Zero-point vibrational energy (Hartree): 0.102335
Internal energy at 0 K (Hartree): -473.795617
Internal energy at 298.15 K (Hartree): -473.788999
Enthalpy at 298.15 K (Hartree): -473.788055
Free energy at 298.15 K (Hartree): -473.826512
Heat capacity at 298.15 K (cal/mol K): 26.273
Atomization energy at 0 K (kcal/mol): -1432.473780146
Atomization energy at 298.15 K (kcal/mol): -1440.763801545
Atomization enthalpy at 298.15 K (kcal/mol): -1448.467729538
Atomization free energy at 298.15 K (kcal/mol): -1335.213022691