Molecule SMILES: CCOC(C)C(=O)NC
Rotational constants A, B, C (GHz): 2.39047, 0.96967, 0.73087
Dipole moment mu (Debye): 3.4366
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1626.6375
Zero-point vibrational energy (Hartree): 0.191529
Internal energy at 0 K (Hartree): -441.521371
Internal energy at 298.15 K (Hartree): -441.509956
Enthalpy at 298.15 K (Hartree): -441.509011
Free energy at 298.15 K (Hartree): -441.559296
Heat capacity at 298.15 K (cal/mol K): 39.217
Atomization energy at 0 K (kcal/mol): -2023.1963200391
Atomization energy at 298.15 K (kcal/mol): -2035.585230226
Atomization enthalpy at 298.15 K (kcal/mol): -2048.03249875
Atomization free energy at 298.15 K (kcal/mol): -1877.1191274381