Molecule SMILES: CC1(C)OC11C2CC1C2
Rotational constants A, B, C (GHz): 3.14464, 1.29487, 1.25751
Dipole moment mu (Debye): 1.7241
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 1145.355
Zero-point vibrational energy (Hartree): 0.181422
Internal energy at 0 K (Hartree): -387.030773
Internal energy at 298.15 K (Hartree): -387.022173
Enthalpy at 298.15 K (Hartree): -387.021228
Free energy at 298.15 K (Hartree): -387.063471
Heat capacity at 298.15 K (cal/mol K): 33.945
Atomization energy at 0 K (kcal/mol): -2000.9643036781
Atomization energy at 298.15 K (kcal/mol): -2014.232353974
Atomization enthalpy at 298.15 K (kcal/mol): -2026.086626493
Atomization free energy at 298.15 K (kcal/mol): -1858.856733011