Molecule SMILES: CC1CC2(O)C(O)C2O1
Rotational constants A, B, C (GHz): 2.48795, 1.4832, 1.21884
Dipole moment mu (Debye): 1.2907
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1100.2417
Zero-point vibrational energy (Hartree): 0.158342
Internal energy at 0 K (Hartree): -460.142541
Internal energy at 298.15 K (Hartree): -460.133895
Enthalpy at 298.15 K (Hartree): -460.132951
Free energy at 298.15 K (Hartree): -460.175406
Heat capacity at 298.15 K (cal/mol K): 33.849
Atomization energy at 0 K (kcal/mol): -1798.0906439781
Atomization energy at 298.15 K (kcal/mol): -1809.551468354
Atomization enthalpy at 298.15 K (kcal/mol): -1820.220376372
Atomization free energy at 298.15 K (kcal/mol): -1668.946781742