Molecule SMILES: CC(CC=O)OC(C)=O
Rotational constants A, B, C (GHz): 2.43538, 0.93291, 0.76965
Dipole moment mu (Debye): 2.875
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1522.9564
Zero-point vibrational energy (Hartree): 0.154802
Internal energy at 0 K (Hartree): -460.217684
Internal energy at 298.15 K (Hartree): -460.207002
Enthalpy at 298.15 K (Hartree): -460.206058
Free energy at 298.15 K (Hartree): -460.255183
Heat capacity at 298.15 K (cal/mol K): 36.114
Atomization energy at 0 K (kcal/mol): -1845.2435527651
Atomization energy at 298.15 K (kcal/mol): -1855.426768817
Atomization enthalpy at 298.15 K (kcal/mol): -1866.095676835
Atomization free energy at 298.15 K (kcal/mol): -1719.007567235