Molecule SMILES: CC(=O)OCC(=O)N
Rotational constants A, B, C (GHz): 4.42141, 1.25149, 1.23062
Dipole moment mu (Debye): 2.8194
Isotropic polarizability alpha (Bohr^3): 58.26
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1035.9462
Zero-point vibrational energy (Hartree): 0.116767
Internal energy at 0 K (Hartree): -437.005379
Internal energy at 298.15 K (Hartree): -436.996403
Enthalpy at 298.15 K (Hartree): -436.995459
Free energy at 298.15 K (Hartree): -437.040341
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1467.6067540381
Atomization energy at 298.15 K (kcal/mol): -1475.30503445
Atomization enthalpy at 298.15 K (kcal/mol): -1483.602585957
Atomization free energy at 298.15 K (kcal/mol): -1368.6542323191