Molecule SMILES: CC(C)(C(=O)NC)OC
Rotational constants A, B, C (GHz): 2.41809, 1.1724, 0.96442
Dipole moment mu (Debye): 3.1386
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1364.7244
Zero-point vibrational energy (Hartree): 0.190873
Internal energy at 0 K (Hartree): -441.518159
Internal energy at 298.15 K (Hartree): -441.506695
Enthalpy at 298.15 K (Hartree): -441.505751
Free energy at 298.15 K (Hartree): -441.555411
Heat capacity at 298.15 K (cal/mol K): 40.297
Atomization energy at 0 K (kcal/mol): -2021.1807611311
Atomization energy at 298.15 K (kcal/mol): -2033.538923377
Atomization enthalpy at 298.15 K (kcal/mol): -2045.98681941
Atomization free energy at 298.15 K (kcal/mol): -1874.681254973