Molecule SMILES: COC(C)CC(O)CO
Rotational constants A, B, C (GHz): 2.90879, 0.7564, 0.69536
Dipole moment mu (Debye): 3.0562
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1743.3369
Zero-point vibrational energy (Hartree): 0.202647
Internal energy at 0 K (Hartree): -462.550729
Internal energy at 298.15 K (Hartree): -462.539357
Enthalpy at 298.15 K (Hartree): -462.538413
Free energy at 298.15 K (Hartree): -462.588014
Heat capacity at 298.15 K (cal/mol K): 40.567
Atomization energy at 0 K (kcal/mol): -2053.5470478421
Atomization energy at 298.15 K (kcal/mol): -2066.8514936601
Atomization enthalpy at 298.15 K (kcal/mol): -2079.892385698
Atomization free energy at 298.15 K (kcal/mol): -1900.434851842