Molecule SMILES: CC(=O)NCC(=O)OC
Rotational constants A, B, C (GHz): 5.13056, 0.68629, 0.61222
Dipole moment mu (Debye): 3.0756
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1787.3056
Zero-point vibrational energy (Hartree): 0.144753
Internal energy at 0 K (Hartree): -476.292824
Internal energy at 298.15 K (Hartree): -476.282036
Enthalpy at 298.15 K (Hartree): -476.281091
Free energy at 298.15 K (Hartree): -476.332843
Heat capacity at 298.15 K (cal/mol K): 35.242
Atomization energy at 0 K (kcal/mol): -1743.790407681
Atomization energy at 298.15 K (kcal/mol): -1753.017927526
Atomization enthalpy at 298.15 K (kcal/mol): -1763.09321203
Atomization free energy at 298.15 K (kcal/mol): -1625.5131187981