Molecule SMILES: CC(O)COC(C)C=O
Rotational constants A, B, C (GHz): 3.16905, 0.76496, 0.6993
Dipole moment mu (Debye): 2.1001
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1676.6785
Zero-point vibrational energy (Hartree): 0.178027
Internal energy at 0 K (Hartree): -461.364856
Internal energy at 298.15 K (Hartree): -461.353778
Enthalpy at 298.15 K (Hartree): -461.352834
Free energy at 298.15 K (Hartree): -461.40265
Heat capacity at 298.15 K (cal/mol K): 38.577
Atomization energy at 0 K (kcal/mol): -1937.2526873991
Atomization energy at 298.15 K (kcal/mol): -1948.964515375
Atomization enthalpy at 298.15 K (kcal/mol): -1960.819415403
Atomization free energy at 298.15 K (kcal/mol): -1797.830855252