Molecule SMILES: C1CC(C1)(CCO)CO
Rotational constants A, B, C (GHz): 2.17488, 1.09337, 0.8642
Dipole moment mu (Debye): 2.6256
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1445.9457
Zero-point vibrational energy (Hartree): 0.204658
Internal energy at 0 K (Hartree): -425.40316
Internal energy at 298.15 K (Hartree): -425.392719
Enthalpy at 298.15 K (Hartree): -425.391775
Free energy at 298.15 K (Hartree): -425.438942
Heat capacity at 298.15 K (cal/mol K): 38.298
Atomization energy at 0 K (kcal/mol): -2097.6220249841
Atomization energy at 298.15 K (kcal/mol): -2111.5113091901
Atomization enthalpy at 298.15 K (kcal/mol): -2124.552201228
Atomization free energy at 298.15 K (kcal/mol): -1943.8227066291