Molecule SMILES: CC12OC3CC1C2(C)O3
Rotational constants A, B, C (GHz): 2.33678, 2.06924, 1.54723
Dipole moment mu (Debye): 1.749
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 956.3594
Zero-point vibrational energy (Hartree): 0.159879
Internal energy at 0 K (Hartree): -423.033338
Internal energy at 298.15 K (Hartree): -423.025676
Enthalpy at 298.15 K (Hartree): -423.024731
Free energy at 298.15 K (Hartree): -423.064945
Heat capacity at 298.15 K (cal/mol K): 30.801
Atomization energy at 0 K (kcal/mol): -1866.2406314141
Atomization energy at 298.15 K (kcal/mol): -1878.319552155
Atomization enthalpy at 298.15 K (kcal/mol): -1888.987832664
Atomization free energy at 298.15 K (kcal/mol): -1736.5633865281