Molecule SMILES: C1CC12CC(=O)C(=O)O2
Rotational constants A, B, C (GHz): 3.22803, 1.35717, 1.04181
Dipole moment mu (Debye): 5.2672
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1108.2837
Zero-point vibrational energy (Hartree): 0.111611
Internal energy at 0 K (Hartree): -457.798038
Internal energy at 298.15 K (Hartree): -457.79035
Enthalpy at 298.15 K (Hartree): -457.789406
Free energy at 298.15 K (Hartree): -457.83208
Heat capacity at 298.15 K (cal/mol K): 28.62
Atomization energy at 0 K (kcal/mol): -1582.5971507791
Atomization energy at 298.15 K (kcal/mol): -1591.104917801
Atomization enthalpy at 298.15 K (kcal/mol): -1599.401841799
Atomization free energy at 298.15 K (kcal/mol): -1480.9337901801