Molecule SMILES: O=C1CC(CC2CO2)C1
Rotational constants A, B, C (GHz): 4.62559, 0.80367, 0.72783
Dipole moment mu (Debye): 4.1072
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1531.0148
Zero-point vibrational energy (Hartree): 0.157522
Internal energy at 0 K (Hartree): -423.011184
Internal energy at 298.15 K (Hartree): -423.002367
Enthalpy at 298.15 K (Hartree): -423.001423
Free energy at 298.15 K (Hartree): -423.046113
Heat capacity at 298.15 K (cal/mol K): 32.259
Atomization energy at 0 K (kcal/mol): -1852.3387970281
Atomization energy at 298.15 K (kcal/mol): -1863.6929448741
Atomization enthalpy at 298.15 K (kcal/mol): -1874.361852892
Atomization free energy at 298.15 K (kcal/mol): -1724.7461370401