Molecule SMILES: O=CC12CC(O1)C1OC21
Rotational constants A, B, C (GHz): 3.20904, 1.58586, 1.34774
Dipole moment mu (Debye): 3.1363
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 942.1818
Zero-point vibrational energy (Hartree): 0.111705
Internal energy at 0 K (Hartree): -457.696833
Internal energy at 298.15 K (Hartree): -457.689869
Enthalpy at 298.15 K (Hartree): -457.688925
Free energy at 298.15 K (Hartree): -457.728846
Heat capacity at 298.15 K (cal/mol K): 26.696
Atomization energy at 0 K (kcal/mol): -1519.0901024341
Atomization energy at 298.15 K (kcal/mol): -1528.0521859721
Atomization enthalpy at 298.15 K (kcal/mol): -1536.34910997
Atomization free energy at 298.15 K (kcal/mol): -1416.153526074