Molecule SMILES: CC(CCO)NC(C)=O
Rotational constants A, B, C (GHz): 1.91674, 1.00778, 0.7586
Dipole moment mu (Debye): 2.5644
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1598.6169
Zero-point vibrational energy (Hartree): 0.191498
Internal energy at 0 K (Hartree): -441.523229
Internal energy at 298.15 K (Hartree): -441.511651
Enthalpy at 298.15 K (Hartree): -441.510707
Free energy at 298.15 K (Hartree): -441.561962
Heat capacity at 298.15 K (cal/mol K): 39.892
Atomization energy at 0 K (kcal/mol): -2024.3622317611
Atomization energy at 298.15 K (kcal/mol): -2036.648857981
Atomization enthalpy at 298.15 K (kcal/mol): -2049.0967540141
Atomization free energy at 298.15 K (kcal/mol): -1878.792066432