Molecule SMILES: CCC(=O)CC(=O)OC
Rotational constants A, B, C (GHz): 2.81967, 0.96965, 0.7951
Dipole moment mu (Debye): 2.3023
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1481.8515
Zero-point vibrational energy (Hartree): 0.156227
Internal energy at 0 K (Hartree): -460.217944
Internal energy at 298.15 K (Hartree): -460.207456
Enthalpy at 298.15 K (Hartree): -460.206512
Free energy at 298.15 K (Hartree): -460.255499
Heat capacity at 298.15 K (cal/mol K): 35.6
Atomization energy at 0 K (kcal/mol): -1845.4067051051
Atomization energy at 298.15 K (kcal/mol): -1855.7116579031
Atomization enthalpy at 298.15 K (kcal/mol): -1866.380565921
Atomization free energy at 298.15 K (kcal/mol): -1719.2058600791