Molecule SMILES: CC1CC(O)CO1
Rotational constants A, B, C (GHz): 3.78471, 2.50825, 2.11449
Dipole moment mu (Debye): 1.6322
Isotropic polarizability alpha (Bohr^3): 59.98
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 709.7029
Zero-point vibrational energy (Hartree): 0.148644
Internal energy at 0 K (Hartree): -346.861074
Internal energy at 298.15 K (Hartree): -346.853813
Enthalpy at 298.15 K (Hartree): -346.852869
Free energy at 298.15 K (Hartree): -346.892385
Heat capacity at 298.15 K (cal/mol K): 26.898
Atomization energy at 0 K (kcal/mol): -1565.839522934
Atomization energy at 298.15 K (kcal/mol): -1576.391714278
Atomization enthalpy at 298.15 K (kcal/mol): -1585.875885304
Atomization free energy at 298.15 K (kcal/mol): -1454.230772194