Molecule SMILES: CC(O)CN(C=O)C=O
Rotational constants A, B, C (GHz): 2.87521, 0.98084, 0.81796
Dipole moment mu (Debye): 7.0821
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1418.8094
Zero-point vibrational energy (Hartree): 0.144563
Internal energy at 0 K (Hartree): -476.2571
Internal energy at 298.15 K (Hartree): -476.246992
Enthalpy at 298.15 K (Hartree): -476.246048
Free energy at 298.15 K (Hartree): -476.292894
Heat capacity at 298.15 K (cal/mol K): 35.13
Atomization energy at 0 K (kcal/mol): -1721.373276165
Atomization energy at 298.15 K (kcal/mol): -1731.02750213
Atomization enthalpy at 298.15 K (kcal/mol): -1741.103414143
Atomization free energy at 298.15 K (kcal/mol): -1600.444761757