Molecule SMILES: C1CC2(C1)C1C3OC3C21
Rotational constants A, B, C (GHz): 3.91765, 1.37556, 1.21789
Dipole moment mu (Debye): 1.6795
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1066.2201
Zero-point vibrational energy (Hartree): 0.159176
Internal energy at 0 K (Hartree): -385.791197
Internal energy at 298.15 K (Hartree): -385.78382
Enthalpy at 298.15 K (Hartree): -385.782875
Free energy at 298.15 K (Hartree): -385.823187
Heat capacity at 298.15 K (cal/mol K): 29.828
Atomization energy at 0 K (kcal/mol): -1850.9708274081
Atomization energy at 298.15 K (kcal/mol): -1863.2292157231
Atomization enthalpy at 298.15 K (kcal/mol): -1873.897496232
Atomization free energy at 298.15 K (kcal/mol): -1721.7899421411