Molecule SMILES: O=CC12CC(CO1)CO2
Rotational constants A, B, C (GHz): 3.21567, 1.49182, 1.36814
Dipole moment mu (Debye): 3.5092
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 983.3699
Zero-point vibrational energy (Hartree): 0.136747
Internal energy at 0 K (Hartree): -458.972028
Internal energy at 298.15 K (Hartree): -458.964682
Enthalpy at 298.15 K (Hartree): -458.963738
Free energy at 298.15 K (Hartree): -459.00428
Heat capacity at 298.15 K (cal/mol K): 28.15
Atomization energy at 0 K (kcal/mol): -1691.4348217751
Atomization energy at 298.15 K (kcal/mol): -1701.9343023631
Atomization enthalpy at 298.15 K (kcal/mol): -1711.417218371
Atomization free energy at 298.15 K (kcal/mol): -1575.2772582941