Molecule SMILES: CC12CC3(C)OC3C1O2
Rotational constants A, B, C (GHz): 3.32346, 1.43285, 1.18086
Dipole moment mu (Debye): 3.3484
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1100.0292
Zero-point vibrational energy (Hartree): 0.157743
Internal energy at 0 K (Hartree): -423.00743
Internal energy at 298.15 K (Hartree): -422.999185
Enthalpy at 298.15 K (Hartree): -422.998241
Free energy at 298.15 K (Hartree): -423.039662
Heat capacity at 298.15 K (cal/mol K): 32.435
Atomization energy at 0 K (kcal/mol): -1849.9831282421
Atomization energy at 298.15 K (kcal/mol): -1861.6962112361
Atomization enthalpy at 298.15 K (kcal/mol): -1872.365119254
Atomization free energy at 298.15 K (kcal/mol): -1720.6980764811