Molecule SMILES: CC(=O)NCC(C)(C)O
Rotational constants A, B, C (GHz): 3.13315, 0.84661, 0.79524
Dipole moment mu (Debye): 3.1388
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1571.2218
Zero-point vibrational energy (Hartree): 0.190721
Internal energy at 0 K (Hartree): -441.533639
Internal energy at 298.15 K (Hartree): -441.522287
Enthalpy at 298.15 K (Hartree): -441.521342
Free energy at 298.15 K (Hartree): -441.571313
Heat capacity at 298.15 K (cal/mol K): 40.636
Atomization energy at 0 K (kcal/mol): -2030.894600451
Atomization energy at 298.15 K (kcal/mol): -2043.323043705
Atomization enthalpy at 298.15 K (kcal/mol): -2055.770312229
Atomization free energy at 298.15 K (kcal/mol): -1884.659903091