Molecule SMILES: CC1CC2(O)CC2(O)C1
Rotational constants A, B, C (GHz): 2.63639, 1.42037, 1.16592
Dipole moment mu (Debye): 2.2268
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1149.2291
Zero-point vibrational energy (Hartree): 0.181783
Internal energy at 0 K (Hartree): -424.223573
Internal energy at 298.15 K (Hartree): -424.214476
Enthalpy at 298.15 K (Hartree): -424.213532
Free energy at 298.15 K (Hartree): -424.256561
Heat capacity at 298.15 K (cal/mol K): 36.133
Atomization energy at 0 K (kcal/mol): -1985.2721861151
Atomization energy at 298.15 K (kcal/mol): -1998.227736929
Atomization enthalpy at 298.15 K (kcal/mol): -2010.082636957
Atomization free energy at 298.15 K (kcal/mol): -1843.090569386