Molecule SMILES: CCNC(=O)C(O)CC
Rotational constants A, B, C (GHz): 2.78155, 0.85398, 0.71055
Dipole moment mu (Debye): 4.0979
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1685.9845
Zero-point vibrational energy (Hartree): 0.192391
Internal energy at 0 K (Hartree): -441.530482
Internal energy at 298.15 K (Hartree): -441.519439
Enthalpy at 298.15 K (Hartree): -441.518495
Free energy at 298.15 K (Hartree): -441.568393
Heat capacity at 298.15 K (cal/mol K): 39.025
Atomization energy at 0 K (kcal/mol): -2028.9135545381
Atomization energy at 298.15 K (kcal/mol): -2041.535898073
Atomization enthalpy at 298.15 K (kcal/mol): -2053.983794106
Atomization free energy at 298.15 K (kcal/mol): -1882.827576811