Molecule SMILES: COC(C)(CO)C(C)O
Rotational constants A, B, C (GHz): 1.98622, 1.33893, 1.08122
Dipole moment mu (Debye): 2.2585
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1275.9372
Zero-point vibrational energy (Hartree): 0.202021
Internal energy at 0 K (Hartree): -462.546653
Internal energy at 298.15 K (Hartree): -462.535248
Enthalpy at 298.15 K (Hartree): -462.534303
Free energy at 298.15 K (Hartree): -462.582362
Heat capacity at 298.15 K (cal/mol K): 42.062
Atomization energy at 0 K (kcal/mol): -2050.9893211581
Atomization energy at 298.15 K (kcal/mol): -2064.2730591791
Atomization enthalpy at 298.15 K (kcal/mol): -2077.3133237081
Atomization free energy at 298.15 K (kcal/mol): -1896.8881709741