Molecule SMILES: CC(=O)NCC(=O)CO
Rotational constants A, B, C (GHz): 5.07859, 0.65751, 0.58924
Dipole moment mu (Debye): 1.2088
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1821.7811
Zero-point vibrational energy (Hartree): 0.144106
Internal energy at 0 K (Hartree): -476.272126
Internal energy at 298.15 K (Hartree): -476.261414
Enthalpy at 298.15 K (Hartree): -476.26047
Free energy at 298.15 K (Hartree): -476.311312
Heat capacity at 298.15 K (cal/mol K): 35.688
Atomization energy at 0 K (kcal/mol): -1730.8022263991
Atomization energy at 298.15 K (kcal/mol): -1740.0774369281
Atomization enthalpy at 298.15 K (kcal/mol): -1750.153348941
Atomization free energy at 298.15 K (kcal/mol): -1612.002222519