Molecule SMILES: CC1CC(O)CC1(C)O
Rotational constants A, B, C (GHz): 2.18972, 1.41857, 1.15562
Dipole moment mu (Debye): 1.1037
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1206.4466
Zero-point vibrational energy (Hartree): 0.204715
Internal energy at 0 K (Hartree): -425.445717
Internal energy at 298.15 K (Hartree): -425.435761
Enthalpy at 298.15 K (Hartree): -425.434817
Free energy at 298.15 K (Hartree): -425.47976
Heat capacity at 298.15 K (cal/mol K): 38.936
Atomization energy at 0 K (kcal/mol): -2124.3269254971
Atomization energy at 298.15 K (kcal/mol): -2138.5205515681
Atomization enthalpy at 298.15 K (kcal/mol): -2151.5614436061
Atomization free energy at 298.15 K (kcal/mol): -1969.436368991