Molecule SMILES: CC12CC(C1)OC(=O)O2
Rotational constants A, B, C (GHz): 2.9064, 1.69129, 1.29107
Dipole moment mu (Debye): 5.6358
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 993.3101
Zero-point vibrational energy (Hartree): 0.136483
Internal energy at 0 K (Hartree): -459.004239
Internal energy at 298.15 K (Hartree): -458.996942
Enthalpy at 298.15 K (Hartree): -458.995998
Free energy at 298.15 K (Hartree): -459.035717
Heat capacity at 298.15 K (cal/mol K): 29.103
Atomization energy at 0 K (kcal/mol): -1711.6475141741
Atomization energy at 298.15 K (kcal/mol): -1722.177742703
Atomization enthalpy at 298.15 K (kcal/mol): -1731.6606587111
Atomization free energy at 298.15 K (kcal/mol): -1595.004258727