Molecule SMILES: CC12CC3(C)C1COC23
Rotational constants A, B, C (GHz): 2.47129, 1.85022, 1.37366
Dipole moment mu (Debye): 1.4738
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1039.3752
Zero-point vibrational energy (Hartree): 0.182748
Internal energy at 0 K (Hartree): -387.064252
Internal energy at 298.15 K (Hartree): -387.056005
Enthalpy at 298.15 K (Hartree): -387.05506
Free energy at 298.15 K (Hartree): -387.096416
Heat capacity at 298.15 K (cal/mol K): 32.828
Atomization energy at 0 K (kcal/mol): -2021.9726774891
Atomization energy at 298.15 K (kcal/mol): -2035.4622384621
Atomization enthalpy at 298.15 K (kcal/mol): -2047.316510981
Atomization free energy at 298.15 K (kcal/mol): -1879.530017016