Molecule SMILES: CC(OC(C)=O)C(C)=O
Rotational constants A, B, C (GHz): 2.93729, 0.96321, 0.85445
Dipole moment mu (Debye): 1.2693
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1439.5428
Zero-point vibrational energy (Hartree): 0.154284
Internal energy at 0 K (Hartree): -460.224954
Internal energy at 298.15 K (Hartree): -460.213934
Enthalpy at 298.15 K (Hartree): -460.21299
Free energy at 298.15 K (Hartree): -460.263398
Heat capacity at 298.15 K (cal/mol K): 36.867
Atomization energy at 0 K (kcal/mol): -1849.8055431951
Atomization energy at 298.15 K (kcal/mol): -1859.776661205
Atomization enthalpy at 298.15 K (kcal/mol): -1870.445569223
Atomization free energy at 298.15 K (kcal/mol): -1724.16255367