Molecule SMILES: CC(=O)C1CC2(CO2)C1
Rotational constants A, B, C (GHz): 4.41113, 0.89753, 0.84319
Dipole moment mu (Debye): 3.9365
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1409.3006
Zero-point vibrational energy (Hartree): 0.157065
Internal energy at 0 K (Hartree): -423.015711
Internal energy at 298.15 K (Hartree): -423.006641
Enthalpy at 298.15 K (Hartree): -423.005697
Free energy at 298.15 K (Hartree): -423.050729
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -1855.1795302711
Atomization energy at 298.15 K (kcal/mol): -1866.3749183401
Atomization enthalpy at 298.15 K (kcal/mol): -1877.043826358
Atomization free energy at 298.15 K (kcal/mol): -1727.642718584