Molecule SMILES: CC(O)C1OC1C=O
Rotational constants A, B, C (GHz): 2.90433, 1.63437, 1.32046
Dipole moment mu (Debye): 2.9383
Isotropic polarizability alpha (Bohr^3): 61.78
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 972.0301
Zero-point vibrational energy (Hartree): 0.12742
Internal energy at 0 K (Hartree): -420.856306
Internal energy at 298.15 K (Hartree): -420.847743
Enthalpy at 298.15 K (Hartree): -420.846799
Free energy at 298.15 K (Hartree): -420.890008
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1522.6662762251
Atomization energy at 298.15 K (kcal/mol): -1531.512898107
Atomization enthalpy at 298.15 K (kcal/mol): -1540.403445619
Atomization free energy at 298.15 K (kcal/mol): -1416.545719199