Molecule SMILES: CC1C2OC3(CC3O)C12
Rotational constants A, B, C (GHz): 2.79268, 1.4857, 1.24005
Dipole moment mu (Debye): 2.6466
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1077.4926
Zero-point vibrational energy (Hartree): 0.157846
Internal energy at 0 K (Hartree): -422.956598
Internal energy at 298.15 K (Hartree): -422.948175
Enthalpy at 298.15 K (Hartree): -422.947231
Free energy at 298.15 K (Hartree): -422.98926
Heat capacity at 298.15 K (cal/mol K): 33.011
Atomization energy at 0 K (kcal/mol): -1818.0855907541
Atomization energy at 298.15 K (kcal/mol): -1829.686977146
Atomization enthalpy at 298.15 K (kcal/mol): -1840.355885164
Atomization free energy at 298.15 K (kcal/mol): -1689.070367863