Molecule SMILES: CC12COC(C1)C(=O)O2
Rotational constants A, B, C (GHz): 2.75292, 1.73845, 1.40493
Dipole moment mu (Debye): 4.5761
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 961.5765
Zero-point vibrational energy (Hartree): 0.137064
Internal energy at 0 K (Hartree): -459.008026
Internal energy at 298.15 K (Hartree): -459.000761
Enthalpy at 298.15 K (Hartree): -458.999817
Free energy at 298.15 K (Hartree): -459.039438
Heat capacity at 298.15 K (cal/mol K): 28.802
Atomization energy at 0 K (kcal/mol): -1714.0238907571
Atomization energy at 298.15 K (kcal/mol): -1724.5741995741
Atomization enthalpy at 298.15 K (kcal/mol): -1734.0571155821
Atomization free energy at 298.15 K (kcal/mol): -1597.3392197161