Molecule SMILES: C(CO)COCCO
Rotational constants A, B, C (GHz): 6.6421, 0.62126, 0.58842
Dipole moment mu (Debye): 3.318
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 1863.7956
Zero-point vibrational energy (Hartree): 0.175101
Internal energy at 0 K (Hartree): -423.254971
Internal energy at 298.15 K (Hartree): -423.244816
Enthalpy at 298.15 K (Hartree): -423.243872
Free energy at 298.15 K (Hartree): -423.291362
Heat capacity at 298.15 K (cal/mol K): 34.481
Atomization energy at 0 K (kcal/mol): -1772.1469118821
Atomization energy at 298.15 K (kcal/mol): -1783.548750412
Atomization enthalpy at 298.15 K (kcal/mol): -1794.811281944
Atomization free energy at 298.15 K (kcal/mol): -1640.971803013