Molecule SMILES: CC12COCC1C(=O)O2
Rotational constants A, B, C (GHz): 2.29701, 1.87471, 1.32469
Dipole moment mu (Debye): 4.5428
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 995.5203
Zero-point vibrational energy (Hartree): 0.136584
Internal energy at 0 K (Hartree): -459.001897
Internal energy at 298.15 K (Hartree): -458.994287
Enthalpy at 298.15 K (Hartree): -458.993343
Free energy at 298.15 K (Hartree): -459.033896
Heat capacity at 298.15 K (cal/mol K): 29.184
Atomization energy at 0 K (kcal/mol): -1710.1778880961
Atomization energy at 298.15 K (kcal/mol): -1720.5117063081
Atomization enthalpy at 298.15 K (kcal/mol): -1729.994622316
Atomization free energy at 298.15 K (kcal/mol): -1593.8615648381