Molecule SMILES: C(C=O)NCC(=O)CO
Rotational constants A, B, C (GHz): 4.63257, 0.60447, 0.57009
Dipole moment mu (Debye): 3.2849
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1884.0636
Zero-point vibrational energy (Hartree): 0.144061
Internal energy at 0 K (Hartree): -476.22368
Internal energy at 298.15 K (Hartree): -476.213336
Enthalpy at 298.15 K (Hartree): -476.212392
Free energy at 298.15 K (Hartree): -476.261142
Heat capacity at 298.15 K (cal/mol K): 34.873
Atomization energy at 0 K (kcal/mol): -1700.4019253851
Atomization energy at 298.15 K (kcal/mol): -1709.908059226
Atomization enthalpy at 298.15 K (kcal/mol): -1719.983971239
Atomization free energy at 298.15 K (kcal/mol): -1580.520095989