Molecule SMILES: CC12CC1C(=O)C(=O)O2
Rotational constants A, B, C (GHz): 2.81453, 1.5647, 1.18813
Dipole moment mu (Debye): 5.5982
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 1031.5474
Zero-point vibrational energy (Hartree): 0.111706
Internal energy at 0 K (Hartree): -457.804218
Internal energy at 298.15 K (Hartree): -457.796542
Enthalpy at 298.15 K (Hartree): -457.795598
Free energy at 298.15 K (Hartree): -457.836373
Heat capacity at 298.15 K (cal/mol K): 29.088
Atomization energy at 0 K (kcal/mol): -1586.4751563991
Atomization energy at 298.15 K (kcal/mol): -1594.990453529
Atomization enthalpy at 298.15 K (kcal/mol): -1603.2873775271
Atomization free energy at 298.15 K (kcal/mol): -1483.627686317