Molecule SMILES: CC12C3CC1(O)C(O)C23
Rotational constants A, B, C (GHz): 2.13729, 1.71791, 1.61139
Dipole moment mu (Debye): 2.0375
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 995.075
Zero-point vibrational energy (Hartree): 0.158824
Internal energy at 0 K (Hartree): -422.979312
Internal energy at 298.15 K (Hartree): -422.971026
Enthalpy at 298.15 K (Hartree): -422.970082
Free energy at 298.15 K (Hartree): -423.0115
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1832.3388301801
Atomization energy at 298.15 K (kcal/mol): -1844.0261853051
Atomization enthalpy at 298.15 K (kcal/mol): -1854.695093323
Atomization free energy at 298.15 K (kcal/mol): -1703.0261680231