Molecule SMILES: CC(C)OC(=O)NC
Rotational constants A, B, C (GHz): 4.68371, 1.07834, 0.98129
Dipole moment mu (Debye): 2.2656
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1273.3787
Zero-point vibrational energy (Hartree): 0.163365
Internal energy at 0 K (Hartree): -402.256823
Internal energy at 298.15 K (Hartree): -402.246801
Enthalpy at 298.15 K (Hartree): -402.245857
Free energy at 298.15 K (Hartree): -402.292469
Heat capacity at 298.15 K (cal/mol K): 34.348
Atomization energy at 0 K (kcal/mol): -1761.380739969
Atomization energy at 298.15 K (kcal/mol): -1771.977484452
Atomization enthalpy at 298.15 K (kcal/mol): -1782.647019979
Atomization free energy at 298.15 K (kcal/mol): -1636.371534534