Molecule SMILES: CC12CC3C(O1)C(O)C23
Rotational constants A, B, C (GHz): 2.66721, 1.86646, 1.47553
Dipole moment mu (Debye): 1.9751
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 957.2258
Zero-point vibrational energy (Hartree): 0.160347
Internal energy at 0 K (Hartree): -422.993022
Internal energy at 298.15 K (Hartree): -422.98573
Enthalpy at 298.15 K (Hartree): -422.984785
Free energy at 298.15 K (Hartree): -423.024254
Heat capacity at 298.15 K (cal/mol K): 30.343
Atomization energy at 0 K (kcal/mol): -1840.9419785701
Atomization energy at 298.15 K (kcal/mol): -1853.2530776411
Atomization enthalpy at 298.15 K (kcal/mol): -1863.92135815
Atomization free energy at 298.15 K (kcal/mol): -1711.029417809