Molecule SMILES: CC12CC(C1O)C(=O)O2
Rotational constants A, B, C (GHz): 2.75467, 1.58229, 1.25417
Dipole moment mu (Debye): 3.9374
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1021.8392
Zero-point vibrational energy (Hartree): 0.135782
Internal energy at 0 K (Hartree): -458.983005
Internal energy at 298.15 K (Hartree): -458.975139
Enthalpy at 298.15 K (Hartree): -458.974195
Free energy at 298.15 K (Hartree): -459.014945
Heat capacity at 298.15 K (cal/mol K): 30.786
Atomization energy at 0 K (kcal/mol): -1698.3229880681
Atomization energy at 298.15 K (kcal/mol): -1708.4961639761
Atomization enthalpy at 298.15 K (kcal/mol): -1717.9790799841
Atomization free energy at 298.15 K (kcal/mol): -1581.9696417791