Molecule SMILES: CC12COC(CO)C1N2
Rotational constants A, B, C (GHz): 4.099, 1.06251, 0.948
Dipole moment mu (Debye): 2.0671
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1285.0089
Zero-point vibrational energy (Hartree): 0.171658
Internal energy at 0 K (Hartree): -440.266014
Internal energy at 298.15 K (Hartree): -440.257279
Enthalpy at 298.15 K (Hartree): -440.256334
Free energy at 298.15 K (Hartree): -440.299265
Heat capacity at 298.15 K (cal/mol K): 33.323
Atomization energy at 0 K (kcal/mol): -1863.3001242401
Atomization energy at 298.15 K (kcal/mol): -1875.593653059
Atomization enthalpy at 298.15 K (kcal/mol): -1886.854929573
Atomization free energy at 298.15 K (kcal/mol): -1727.660916345