Molecule SMILES: CC12OC3C1CC(O)C23
Rotational constants A, B, C (GHz): 2.68355, 1.68202, 1.40674
Dipole moment mu (Debye): 2.8904
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 995.1204
Zero-point vibrational energy (Hartree): 0.159296
Internal energy at 0 K (Hartree): -422.974959
Internal energy at 298.15 K (Hartree): -422.967138
Enthalpy at 298.15 K (Hartree): -422.966194
Free energy at 298.15 K (Hartree): -423.006899
Heat capacity at 298.15 K (cal/mol K): 31.329
Atomization energy at 0 K (kcal/mol): -1829.6072835031
Atomization energy at 298.15 K (kcal/mol): -1841.586430313
Atomization enthalpy at 298.15 K (kcal/mol): -1852.255338331
Atomization free energy at 298.15 K (kcal/mol): -1700.1389991141