Molecule SMILES: CC(C)C12CC(C)C1O2
Rotational constants A, B, C (GHz): 3.3942, 1.03442, 0.97581
Dipole moment mu (Debye): 1.7394
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1380.1857
Zero-point vibrational energy (Hartree): 0.203785
Internal energy at 0 K (Hartree): -388.271171
Internal energy at 298.15 K (Hartree): -388.261268
Enthalpy at 298.15 K (Hartree): -388.260324
Free energy at 298.15 K (Hartree): -388.305781
Heat capacity at 298.15 K (cal/mol K): 37.544
Atomization energy at 0 K (kcal/mol): -2151.473592346
Atomization energy at 298.15 K (kcal/mol): -2165.7011039031
Atomization enthalpy at 298.15 K (kcal/mol): -2178.741995941
Atomization free energy at 298.15 K (kcal/mol): -1997.1948571151