Molecule SMILES: CC12CC3CC(O1)C2O3
Rotational constants A, B, C (GHz): 2.90973, 1.8821, 1.64744
Dipole moment mu (Debye): 0.4755
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 909.7462
Zero-point vibrational energy (Hartree): 0.161823
Internal energy at 0 K (Hartree): -423.036292
Internal energy at 298.15 K (Hartree): -423.029562
Enthalpy at 298.15 K (Hartree): -423.028618
Free energy at 298.15 K (Hartree): -423.066927
Heat capacity at 298.15 K (cal/mol K): 28.505
Atomization energy at 0 K (kcal/mol): -1868.0942930001
Atomization energy at 298.15 K (kcal/mol): -1880.7580521291
Atomization enthalpy at 298.15 K (kcal/mol): -1891.426960147
Atomization free energy at 298.15 K (kcal/mol): -1737.8071093661