Molecule SMILES: OC1CC11CC(O)C1O
Rotational constants A, B, C (GHz): 2.34418, 1.43596, 1.27984
Dipole moment mu (Debye): 2.4304
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1089.6481
Zero-point vibrational energy (Hartree): 0.158235
Internal energy at 0 K (Hartree): -460.122637
Internal energy at 298.15 K (Hartree): -460.113731
Enthalpy at 298.15 K (Hartree): -460.112786
Free energy at 298.15 K (Hartree): -460.155977
Heat capacity at 298.15 K (cal/mol K): 34.545
Atomization energy at 0 K (kcal/mol): -1785.6007048421
Atomization energy at 298.15 K (kcal/mol): -1796.8983768781
Atomization enthalpy at 298.15 K (kcal/mol): -1807.566657387
Atomization free energy at 298.15 K (kcal/mol): -1656.7549093811