Molecule SMILES: CC(C)(CC1CC1)CO
Rotational constants A, B, C (GHz): 3.43469, 0.81574, 0.80405
Dipole moment mu (Debye): 1.2907
Isotropic polarizability alpha (Bohr^3): 88.87
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 1594.2416
Zero-point vibrational energy (Hartree): 0.226712
Internal energy at 0 K (Hartree): -389.479381
Internal energy at 298.15 K (Hartree): -389.468346
Enthalpy at 298.15 K (Hartree): -389.467402
Free energy at 298.15 K (Hartree): -389.515383
Heat capacity at 298.15 K (cal/mol K): 41.32
Atomization energy at 0 K (kcal/mol): -2281.784621322
Atomization energy at 298.15 K (kcal/mol): -2297.0788981791
Atomization enthalpy at 298.15 K (kcal/mol): -2311.305782227
Atomization free energy at 298.15 K (kcal/mol): -2115.008416847