Molecule SMILES: C(CO)NC(=O)CC=O
Rotational constants A, B, C (GHz): 2.95573, 0.73181, 0.63967
Dipole moment mu (Debye): 3.8784
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1730.4897
Zero-point vibrational energy (Hartree): 0.145202
Internal energy at 0 K (Hartree): -476.257013
Internal energy at 298.15 K (Hartree): -476.246682
Enthalpy at 298.15 K (Hartree): -476.245738
Free energy at 298.15 K (Hartree): -476.294957
Heat capacity at 298.15 K (cal/mol K): 34.936
Atomization energy at 0 K (kcal/mol): -1721.318682882
Atomization energy at 298.15 K (kcal/mol): -1730.8329743401
Atomization enthalpy at 298.15 K (kcal/mol): -1740.908886353
Atomization free energy at 298.15 K (kcal/mol): -1601.739312824