Molecule SMILES: C(C(=O)CO)C(=O)N
Rotational constants A, B, C (GHz): 4.78884, 1.0783, 0.93586
Dipole moment mu (Debye): 2.6933
Isotropic polarizability alpha (Bohr^3): 59.47
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1185.2294
Zero-point vibrational energy (Hartree): 0.116778
Internal energy at 0 K (Hartree): -436.978299
Internal energy at 298.15 K (Hartree): -436.969495
Enthalpy at 298.15 K (Hartree): -436.968551
Free energy at 298.15 K (Hartree): -437.012638
Heat capacity at 298.15 K (cal/mol K): 30.7
Atomization energy at 0 K (kcal/mol): -1450.613810318
Atomization energy at 298.15 K (kcal/mol): -1458.420022278
Atomization enthalpy at 298.15 K (kcal/mol): -1466.717573785
Atomization free energy at 298.15 K (kcal/mol): -1351.270350492