Molecule SMILES: CC1C2C3CC1(C)OC23
Rotational constants A, B, C (GHz): 2.30115, 2.05893, 1.53314
Dipole moment mu (Debye): 1.3412
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 981.7185
Zero-point vibrational energy (Hartree): 0.183996
Internal energy at 0 K (Hartree): -387.102345
Internal energy at 298.15 K (Hartree): -387.094595
Enthalpy at 298.15 K (Hartree): -387.093651
Free energy at 298.15 K (Hartree): -387.133899
Heat capacity at 298.15 K (cal/mol K): 32.089
Atomization energy at 0 K (kcal/mol): -2045.8763778261
Atomization energy at 298.15 K (kcal/mol): -2059.6778107721
Atomization enthalpy at 298.15 K (kcal/mol): -2071.5327108
Atomization free energy at 298.15 K (kcal/mol): -1903.0509368631