Molecule SMILES: CC(=O)CC(=O)NC
Rotational constants A, B, C (GHz): 3.82492, 1.25259, 0.99458
Dipole moment mu (Debye): 2.3568
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1181.8644
Zero-point vibrational energy (Hartree): 0.139912
Internal energy at 0 K (Hartree): -401.059323
Internal energy at 298.15 K (Hartree): -401.049858
Enthalpy at 298.15 K (Hartree): -401.048914
Free energy at 298.15 K (Hartree): -401.094895
Heat capacity at 298.15 K (cal/mol K): 31.946
Atomization energy at 0 K (kcal/mol): -1637.790332383
Atomization energy at 298.15 K (kcal/mol): -1646.959493891
Atomization enthalpy at 298.15 K (kcal/mol): -1656.443037408
Atomization free energy at 298.15 K (kcal/mol): -1526.105653054