Molecule SMILES: CC1(CC(=O)C(=O)O1)C
Rotational constants A, B, C (GHz): 2.6558, 1.37908, 1.13725
Dipole moment mu (Debye): 5.4837
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0802
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1123.5393
Zero-point vibrational energy (Hartree): 0.133829
Internal energy at 0 K (Hartree): -459.028801
Internal energy at 298.15 K (Hartree): -459.020108
Enthalpy at 298.15 K (Hartree): -459.019164
Free energy at 298.15 K (Hartree): -459.062445
Heat capacity at 298.15 K (cal/mol K): 32.39
Atomization energy at 0 K (kcal/mol): -1727.0603902321
Atomization energy at 298.15 K (kcal/mol): -1736.714616197
Atomization enthalpy at 298.15 K (kcal/mol): -1746.1975322051
Atomization free energy at 298.15 K (kcal/mol): -1611.7763192791