Molecule SMILES: CC(C)(CC(=O)N)OC
Rotational constants A, B, C (GHz): 2.50687, 1.1321, 0.96124
Dipole moment mu (Debye): 4.1578
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1341.9902
Zero-point vibrational energy (Hartree): 0.191189
Internal energy at 0 K (Hartree): -441.521952
Internal energy at 298.15 K (Hartree): -441.510877
Enthalpy at 298.15 K (Hartree): -441.509933
Free energy at 298.15 K (Hartree): -441.558472
Heat capacity at 298.15 K (cal/mol K): 40.371
Atomization energy at 0 K (kcal/mol): -2023.5609027681
Atomization energy at 298.15 K (kcal/mol): -2036.163166015
Atomization enthalpy at 298.15 K (kcal/mol): -2048.611062048
Atomization free energy at 298.15 K (kcal/mol): -1876.602060022