Molecule SMILES: COCC(C)NC(C)=O
Rotational constants A, B, C (GHz): 2.79638, 0.83901, 0.7217
Dipole moment mu (Debye): 3.799
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1669.5116
Zero-point vibrational energy (Hartree): 0.191363
Internal energy at 0 K (Hartree): -441.518613
Internal energy at 298.15 K (Hartree): -441.507155
Enthalpy at 298.15 K (Hartree): -441.50621
Free energy at 298.15 K (Hartree): -441.557392
Heat capacity at 298.15 K (cal/mol K): 39.125
Atomization energy at 0 K (kcal/mol): -2021.4656502171
Atomization energy at 298.15 K (kcal/mol): -2033.8275775171
Atomization enthalpy at 298.15 K (kcal/mol): -2046.274846041
Atomization free energy at 298.15 K (kcal/mol): -1875.924350302