Molecule SMILES: CC1COC(C)C(=O)O1
Rotational constants A, B, C (GHz): 2.53968, 1.45534, 1.04603
Dipole moment mu (Debye): 3.4775
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1185.332
Zero-point vibrational energy (Hartree): 0.158643
Internal energy at 0 K (Hartree): -460.204881
Internal energy at 298.15 K (Hartree): -460.195972
Enthalpy at 298.15 K (Hartree): -460.195028
Free energy at 298.15 K (Hartree): -460.238653
Heat capacity at 298.15 K (cal/mol K): 33.099
Atomization energy at 0 K (kcal/mol): -1837.2095550381
Atomization energy at 298.15 K (kcal/mol): -1848.5053445471
Atomization enthalpy at 298.15 K (kcal/mol): -1859.174252565
Atomization free energy at 298.15 K (kcal/mol): -1708.6348434651