Molecule SMILES: CC(=O)C12COC1C2O
Rotational constants A, B, C (GHz): 2.80509, 1.31182, 1.11966
Dipole moment mu (Debye): 2.5251
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1129.8409
Zero-point vibrational energy (Hartree): 0.133697
Internal energy at 0 K (Hartree): -458.930828
Internal energy at 298.15 K (Hartree): -458.922052
Enthalpy at 298.15 K (Hartree): -458.921108
Free energy at 298.15 K (Hartree): -458.964769
Heat capacity at 298.15 K (cal/mol K): 32.063
Atomization energy at 0 K (kcal/mol): -1665.5814509751
Atomization energy at 298.15 K (kcal/mol): -1675.183593693
Atomization enthalpy at 298.15 K (kcal/mol): -1684.666509701
Atomization free energy at 298.15 K (kcal/mol): -1550.483750195