Molecule SMILES: CC(OC=N)(C=O)C=O
Rotational constants A, B, C (GHz): 2.5698, 1.17187, 1.00849
Dipole moment mu (Debye): 3.0016
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0729
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1215.4612
Zero-point vibrational energy (Hartree): 0.119439
Internal energy at 0 K (Hartree): -475.026361
Internal energy at 298.15 K (Hartree): -475.016504
Enthalpy at 298.15 K (Hartree): -475.01556
Free energy at 298.15 K (Hartree): -475.061628
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -1576.9250969281
Atomization energy at 298.15 K (kcal/mol): -1584.9597221641
Atomization enthalpy at 298.15 K (kcal/mol): -1593.8496421671
Atomization free energy at 298.15 K (kcal/mol): -1469.036847049