Molecule SMILES: CC(C)(C=O)OC(=O)N
Rotational constants A, B, C (GHz): 3.19841, 1.0366, 0.94793
Dipole moment mu (Debye): 3.0166
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1283.2011
Zero-point vibrational energy (Hartree): 0.143627
Internal energy at 0 K (Hartree): -476.282535
Internal energy at 298.15 K (Hartree): -476.272133
Enthalpy at 298.15 K (Hartree): -476.271189
Free energy at 298.15 K (Hartree): -476.31824
Heat capacity at 298.15 K (cal/mol K): 36.939
Atomization energy at 0 K (kcal/mol): -1737.33396758
Atomization energy at 298.15 K (kcal/mol): -1746.803705899
Atomization enthalpy at 298.15 K (kcal/mol): -1756.879617912
Atomization free energy at 298.15 K (kcal/mol): -1616.349604871