Molecule SMILES: C1C2OC3CC(C3)C12
Rotational constants A, B, C (GHz): 3.59231, 2.41732, 2.05934
Dipole moment mu (Debye): 1.3829
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 745.3018
Zero-point vibrational energy (Hartree): 0.157008
Internal energy at 0 K (Hartree): -347.770031
Internal energy at 298.15 K (Hartree): -347.764145
Enthalpy at 298.15 K (Hartree): -347.7632
Free energy at 298.15 K (Hartree): -347.799522
Heat capacity at 298.15 K (cal/mol K): 25.402
Atomization energy at 0 K (kcal/mol): -1741.5370228621
Atomization energy at 298.15 K (kcal/mol): -1753.841846843
Atomization enthalpy at 298.15 K (kcal/mol): -1763.917758856
Atomization free energy at 298.15 K (kcal/mol): -1619.915111009