Molecule SMILES: COC1CC(C)C(=O)O1
Rotational constants A, B, C (GHz): 2.45557, 1.35237, 1.14083
Dipole moment mu (Debye): 3.5243
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1173.0881
Zero-point vibrational energy (Hartree): 0.15902
Internal energy at 0 K (Hartree): -460.215274
Internal energy at 298.15 K (Hartree): -460.206258
Enthalpy at 298.15 K (Hartree): -460.205314
Free energy at 298.15 K (Hartree): -460.249359
Heat capacity at 298.15 K (cal/mol K): 32.761
Atomization energy at 0 K (kcal/mol): -1843.7312560751
Atomization energy at 298.15 K (kcal/mol): -1854.959902121
Atomization enthalpy at 298.15 K (kcal/mol): -1865.628810139
Atomization free energy at 298.15 K (kcal/mol): -1715.3529548191