Molecule SMILES: CC12COC1(C)C(=O)O2
Rotational constants A, B, C (GHz): 2.204, 1.70534, 1.4808
Dipole moment mu (Debye): 4.4351
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1000.1275
Zero-point vibrational energy (Hartree): 0.133883
Internal energy at 0 K (Hartree): -458.975232
Internal energy at 298.15 K (Hartree): -458.966681
Enthalpy at 298.15 K (Hartree): -458.965736
Free energy at 298.15 K (Hartree): -459.008112
Heat capacity at 298.15 K (cal/mol K): 31.667
Atomization energy at 0 K (kcal/mol): -1693.4453606111
Atomization energy at 298.15 K (kcal/mol): -1703.1886928541
Atomization enthalpy at 298.15 K (kcal/mol): -1712.670981353
Atomization free energy at 298.15 K (kcal/mol): -1577.6818727821