Molecule SMILES: CC(C(N)=O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.15152, 1.35875, 1.28272
Dipole moment mu (Debye): 4.1028
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.086
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 1097.3422
Zero-point vibrational energy (Hartree): 0.120976
Internal energy at 0 K (Hartree): -475.072856
Internal energy at 298.15 K (Hartree): -475.062925
Enthalpy at 298.15 K (Hartree): -475.06198
Free energy at 298.15 K (Hartree): -475.108315
Heat capacity at 298.15 K (cal/mol K): 34.375
Atomization energy at 0 K (kcal/mol): -1606.1011278831
Atomization energy at 298.15 K (kcal/mol): -1614.089317453
Atomization enthalpy at 298.15 K (kcal/mol): -1622.978609947
Atomization free energy at 298.15 K (kcal/mol): -1498.333359732