Molecule SMILES: O=CC12CCC(OC1)O2
Rotational constants A, B, C (GHz): 3.26342, 1.4689, 1.30672
Dipole moment mu (Debye): 2.4581
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 997.2131
Zero-point vibrational energy (Hartree): 0.136982
Internal energy at 0 K (Hartree): -458.977017
Internal energy at 298.15 K (Hartree): -458.96963
Enthalpy at 298.15 K (Hartree): -458.968686
Free energy at 298.15 K (Hartree): -459.009257
Heat capacity at 298.15 K (cal/mol K): 28.139
Atomization energy at 0 K (kcal/mol): -1694.5654641761
Atomization energy at 298.15 K (kcal/mol): -1705.0392168951
Atomization enthalpy at 298.15 K (kcal/mol): -1714.522132903
Atomization free energy at 298.15 K (kcal/mol): -1578.400370587