Molecule SMILES: CC12C(O)C1OCC2O
Rotational constants A, B, C (GHz): 1.91109, 1.78428, 1.62769
Dipole moment mu (Debye): 2.0896
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1001.6103
Zero-point vibrational energy (Hartree): 0.159514
Internal energy at 0 K (Hartree): -460.142784
Internal energy at 298.15 K (Hartree): -460.13444
Enthalpy at 298.15 K (Hartree): -460.133496
Free energy at 298.15 K (Hartree): -460.175263
Heat capacity at 298.15 K (cal/mol K): 32.788
Atomization energy at 0 K (kcal/mol): -1798.2431286651
Atomization energy at 298.15 K (kcal/mol): -1809.893460759
Atomization enthalpy at 298.15 K (kcal/mol): -1820.562368777
Atomization free energy at 298.15 K (kcal/mol): -1668.857047955