Molecule SMILES: CC(O)C1(CO)OC1C
Rotational constants A, B, C (GHz): 1.91369, 1.45469, 1.09377
Dipole moment mu (Debye): 2.2973
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1236.9701
Zero-point vibrational energy (Hartree): 0.17939
Internal energy at 0 K (Hartree): -461.337975
Internal energy at 298.15 K (Hartree): -461.327442
Enthalpy at 298.15 K (Hartree): -461.326498
Free energy at 298.15 K (Hartree): -461.373151
Heat capacity at 298.15 K (cal/mol K): 38.752
Atomization energy at 0 K (kcal/mol): -1920.38461797
Atomization energy at 298.15 K (kcal/mol): -1932.438438351
Atomization enthalpy at 298.15 K (kcal/mol): -1944.293338379
Atomization free energy at 298.15 K (kcal/mol): -1779.3199672611