Molecule SMILES: CC(C)(C1(CC1)CO)O
Rotational constants A, B, C (GHz): 2.36748, 1.28003, 1.0921
Dipole moment mu (Debye): 0.5997
Isotropic polarizability alpha (Bohr^3): 81.0
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1254.0071
Zero-point vibrational energy (Hartree): 0.203053
Internal energy at 0 K (Hartree): -425.409107
Internal energy at 298.15 K (Hartree): -425.398466
Enthalpy at 298.15 K (Hartree): -425.397522
Free energy at 298.15 K (Hartree): -425.443988
Heat capacity at 298.15 K (cal/mol K): 40.886
Atomization energy at 0 K (kcal/mol): -2101.3538210071
Atomization energy at 298.15 K (kcal/mol): -2115.117603413
Atomization enthalpy at 298.15 K (kcal/mol): -2128.158495451
Atomization free energy at 298.15 K (kcal/mol): -1946.989117043