Molecule SMILES: CC12CC3C(O)C(O1)C23
Rotational constants A, B, C (GHz): 3.22585, 1.54752, 1.45453
Dipole moment mu (Debye): 2.3526
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 986.1571
Zero-point vibrational energy (Hartree): 0.159907
Internal energy at 0 K (Hartree): -422.986417
Internal energy at 298.15 K (Hartree): -422.978935
Enthalpy at 298.15 K (Hartree): -422.977991
Free energy at 298.15 K (Hartree): -423.017889
Heat capacity at 298.15 K (cal/mol K): 30.63
Atomization energy at 0 K (kcal/mol): -1836.7972816251
Atomization energy at 298.15 K (kcal/mol): -1848.989153986
Atomization enthalpy at 298.15 K (kcal/mol): -1859.658062004
Atomization free energy at 298.15 K (kcal/mol): -1707.0353230241