Molecule SMILES: CC(C)(C(=O)C(=O)N)O
Rotational constants A, B, C (GHz): 2.5369, 1.33905, 1.07627
Dipole moment mu (Debye): 2.6196
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1176.4909
Zero-point vibrational energy (Hartree): 0.144749
Internal energy at 0 K (Hartree): -476.279668
Internal energy at 298.15 K (Hartree): -476.269622
Enthalpy at 298.15 K (Hartree): -476.268678
Free energy at 298.15 K (Hartree): -476.314419
Heat capacity at 298.15 K (cal/mol K): 37.025
Atomization energy at 0 K (kcal/mol): -1735.5348992771
Atomization energy at 298.15 K (kcal/mol): -1745.2280308001
Atomization enthalpy at 298.15 K (kcal/mol): -1755.3039428131
Atomization free energy at 298.15 K (kcal/mol): -1613.951892982