Molecule SMILES: CC(=O)C12COC1CO2
Rotational constants A, B, C (GHz): 2.77314, 1.55739, 1.17672
Dipole moment mu (Debye): 2.2821
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1059.1577
Zero-point vibrational energy (Hartree): 0.134101
Internal energy at 0 K (Hartree): -458.932781
Internal energy at 298.15 K (Hartree): -458.924405
Enthalpy at 298.15 K (Hartree): -458.923461
Free energy at 298.15 K (Hartree): -458.966404
Heat capacity at 298.15 K (cal/mol K): 30.489
Atomization energy at 0 K (kcal/mol): -1666.8069760521
Atomization energy at 298.15 K (kcal/mol): -1676.66012237
Atomization enthalpy at 298.15 K (kcal/mol): -1686.143038378
Atomization free energy at 298.15 K (kcal/mol): -1551.5097274101