Molecule SMILES: CC(OCCO)C(C)=O
Rotational constants A, B, C (GHz): 2.49166, 1.09009, 0.85364
Dipole moment mu (Debye): 4.7993
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1432.1421
Zero-point vibrational energy (Hartree): 0.178853
Internal energy at 0 K (Hartree): -461.373369
Internal energy at 298.15 K (Hartree): -461.362542
Enthalpy at 298.15 K (Hartree): -461.361598
Free energy at 298.15 K (Hartree): -461.410046
Heat capacity at 298.15 K (cal/mol K): 38.116
Atomization energy at 0 K (kcal/mol): -1942.5946715161
Atomization energy at 298.15 K (kcal/mol): -1954.4640042511
Atomization enthalpy at 298.15 K (kcal/mol): -1966.3189042791
Atomization free energy at 298.15 K (kcal/mol): -1802.471911816