Molecule SMILES: CC(O)COCCO
Rotational constants A, B, C (GHz): 3.615, 1.21131, 0.97536
Dipole moment mu (Debye): 2.8149
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1234.8453
Zero-point vibrational energy (Hartree): 0.175131
Internal energy at 0 K (Hartree): -423.26265
Internal energy at 298.15 K (Hartree): -423.252951
Enthalpy at 298.15 K (Hartree): -423.252007
Free energy at 298.15 K (Hartree): -423.298348
Heat capacity at 298.15 K (cal/mol K): 34.524
Atomization energy at 0 K (kcal/mol): -1776.9655534931
Atomization energy at 298.15 K (kcal/mol): -1788.6535361271
Atomization enthalpy at 298.15 K (kcal/mol): -1799.916067659
Atomization free energy at 298.15 K (kcal/mol): -1645.355580887