Molecule SMILES: CC12CC3OCC1C23C
Rotational constants A, B, C (GHz): 2.37765, 1.6975, 1.44754
Dipole moment mu (Debye): 1.7819
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1049.4655
Zero-point vibrational energy (Hartree): 0.183122
Internal energy at 0 K (Hartree): -387.076702
Internal energy at 298.15 K (Hartree): -387.068368
Enthalpy at 298.15 K (Hartree): -387.067424
Free energy at 298.15 K (Hartree): -387.10899
Heat capacity at 298.15 K (cal/mol K): 32.926
Atomization energy at 0 K (kcal/mol): -2029.7851645391
Atomization energy at 298.15 K (kcal/mol): -2043.2201322291
Atomization enthalpy at 298.15 K (kcal/mol): -2055.075032257
Atomization free energy at 298.15 K (kcal/mol): -1887.4203151821