Molecule SMILES: CC(=O)C1=CCOCC1
Rotational constants A, B, C (GHz): 3.39466, 1.11285, 0.86788
Dipole moment mu (Debye): 2.232
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1323.5526
Zero-point vibrational energy (Hartree): 0.159096
Internal energy at 0 K (Hartree): -423.056256
Internal energy at 298.15 K (Hartree): -423.047569
Enthalpy at 298.15 K (Hartree): -423.046624
Free energy at 298.15 K (Hartree): -423.090016
Heat capacity at 298.15 K (cal/mol K): 32.294
Atomization energy at 0 K (kcal/mol): -1880.6218826761
Atomization energy at 298.15 K (kcal/mol): -1892.0576066921
Atomization enthalpy at 298.15 K (kcal/mol): -1902.725887201
Atomization free energy at 298.15 K (kcal/mol): -1752.2956646671