Molecule SMILES: CC(C)(C)OC(=O)NC
Rotational constants A, B, C (GHz): 3.26181, 0.93818, 0.87557
Dipole moment mu (Debye): 2.2336
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1481.3343
Zero-point vibrational energy (Hartree): 0.190827
Internal energy at 0 K (Hartree): -441.54622
Internal energy at 298.15 K (Hartree): -441.534912
Enthalpy at 298.15 K (Hartree): -441.533968
Free energy at 298.15 K (Hartree): -441.582868
Heat capacity at 298.15 K (cal/mol K): 40.357
Atomization energy at 0 K (kcal/mol): -2038.78929118
Atomization energy at 298.15 K (kcal/mol): -2051.24534483
Atomization enthalpy at 298.15 K (kcal/mol): -2063.693240863
Atomization free energy at 298.15 K (kcal/mol): -1891.910769586