Molecule SMILES: CC(C=O)C1C2COC12
Rotational constants A, B, C (GHz): 3.39036, 1.06191, 0.95485
Dipole moment mu (Debye): 3.184
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1274.2216
Zero-point vibrational energy (Hartree): 0.157601
Internal energy at 0 K (Hartree): -422.987145
Internal energy at 298.15 K (Hartree): -422.97828
Enthalpy at 298.15 K (Hartree): -422.977336
Free energy at 298.15 K (Hartree): -423.021603
Heat capacity at 298.15 K (cal/mol K): 32.268
Atomization energy at 0 K (kcal/mol): -1837.2541081771
Atomization energy at 298.15 K (kcal/mol): -1848.578135591
Atomization enthalpy at 298.15 K (kcal/mol): -1859.247043609
Atomization free energy at 298.15 K (kcal/mol): -1709.3658914501