Molecule SMILES: COC(CC(N)=O)C=O
Rotational constants A, B, C (GHz): 2.26864, 1.08966, 0.78041
Dipole moment mu (Debye): 4.9187
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1425.0453
Zero-point vibrational energy (Hartree): 0.144422
Internal energy at 0 K (Hartree): -476.251619
Internal energy at 298.15 K (Hartree): -476.241199
Enthalpy at 298.15 K (Hartree): -476.240255
Free energy at 298.15 K (Hartree): -476.288812
Heat capacity at 298.15 K (cal/mol K): 35.643
Atomization energy at 0 K (kcal/mol): -1717.9338993361
Atomization energy at 298.15 K (kcal/mol): -1727.392342493
Atomization enthalpy at 298.15 K (kcal/mol): -1737.468254506
Atomization free energy at 298.15 K (kcal/mol): -1597.8832700191