Molecule SMILES: CC(O)C1OC(=O)C1N
Rotational constants A, B, C (GHz): 2.71684, 1.23551, 0.9354
Dipole moment mu (Debye): 4.679
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1247.5766
Zero-point vibrational energy (Hartree): 0.146403
Internal energy at 0 K (Hartree): -476.237283
Internal energy at 298.15 K (Hartree): -476.227744
Enthalpy at 298.15 K (Hartree): -476.2268
Free energy at 298.15 K (Hartree): -476.271788
Heat capacity at 298.15 K (cal/mol K): 34.593
Atomization energy at 0 K (kcal/mol): -1708.9379303121
Atomization energy at 298.15 K (kcal/mol): -1718.949208898
Atomization enthalpy at 298.15 K (kcal/mol): -1729.025120911
Atomization free energy at 298.15 K (kcal/mol): -1587.2005568031