Molecule SMILES: OC12CC3CC(O)(C1)C23
Rotational constants A, B, C (GHz): 2.77683, 1.69632, 1.29971
Dipole moment mu (Debye): 2.4682
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1008.9352
Zero-point vibrational energy (Hartree): 0.158656
Internal energy at 0 K (Hartree): -422.985251
Internal energy at 298.15 K (Hartree): -422.977255
Enthalpy at 298.15 K (Hartree): -422.976311
Free energy at 298.15 K (Hartree): -423.017083
Heat capacity at 298.15 K (cal/mol K): 32.455
Atomization energy at 0 K (kcal/mol): -1836.0656061311
Atomization energy at 298.15 K (kcal/mol): -1847.934938866
Atomization enthalpy at 298.15 K (kcal/mol): -1858.603846884
Atomization free energy at 298.15 K (kcal/mol): -1706.52955077