Molecule SMILES: CC1C(C)(C)C1(C)CO
Rotational constants A, B, C (GHz): 1.97836, 1.27255, 1.09886
Dipole moment mu (Debye): 1.2346
Isotropic polarizability alpha (Bohr^3): 89.86
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1336.4782
Zero-point vibrational energy (Hartree): 0.225731
Internal energy at 0 K (Hartree): -389.483233
Internal energy at 298.15 K (Hartree): -389.4716
Enthalpy at 298.15 K (Hartree): -389.470656
Free energy at 298.15 K (Hartree): -389.519079
Heat capacity at 298.15 K (cal/mol K): 43.056
Atomization energy at 0 K (kcal/mol): -2284.20178599
Atomization energy at 298.15 K (kcal/mol): -2299.1208124651
Atomization enthalpy at 298.15 K (kcal/mol): -2313.347696513
Atomization free energy at 298.15 K (kcal/mol): -2117.327690111