Molecule SMILES: CC(C)OCC1(CC1)O
Rotational constants A, B, C (GHz): 3.39296, 0.82315, 0.73725
Dipole moment mu (Debye): 2.0282
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1654.6346
Zero-point vibrational energy (Hartree): 0.202661
Internal energy at 0 K (Hartree): -425.411387
Internal energy at 298.15 K (Hartree): -425.400718
Enthalpy at 298.15 K (Hartree): -425.399774
Free energy at 298.15 K (Hartree): -425.447771
Heat capacity at 298.15 K (cal/mol K): 39.498
Atomization energy at 0 K (kcal/mol): -2102.7845415271
Atomization energy at 298.15 K (kcal/mol): -2116.530753681
Atomization enthalpy at 298.15 K (kcal/mol): -2129.571645719
Atomization free energy at 298.15 K (kcal/mol): -1949.36298359