Molecule SMILES: NC(=O)C(O)COC=O
Rotational constants A, B, C (GHz): 3.20707, 0.90281, 0.73772
Dipole moment mu (Debye): 0.8594
Isotropic polarizability alpha (Bohr^3): 63.29
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1446.2084
Zero-point vibrational energy (Hartree): 0.12255
Internal energy at 0 K (Hartree): -512.212385
Internal energy at 298.15 K (Hartree): -512.202907
Enthalpy at 298.15 K (Hartree): -512.201963
Free energy at 298.15 K (Hartree): -512.248248
Heat capacity at 298.15 K (cal/mol K): 33.106
Atomization energy at 0 K (kcal/mol): -1556.9809783811
Atomization energy at 298.15 K (kcal/mol): -1565.252802019
Atomization enthalpy at 298.15 K (kcal/mol): -1574.142722022
Atomization free energy at 298.15 K (kcal/mol): -1449.210700194