Molecule SMILES: CC1OCC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.08277, 1.41175, 1.09762
Dipole moment mu (Debye): 3.0358
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1128.0803
Zero-point vibrational energy (Hartree): 0.159732
Internal energy at 0 K (Hartree): -423.044184
Internal energy at 298.15 K (Hartree): -423.036072
Enthalpy at 298.15 K (Hartree): -423.035128
Free energy at 298.15 K (Hartree): -423.07676
Heat capacity at 298.15 K (cal/mol K): 31.57
Atomization energy at 0 K (kcal/mol): -1873.046594028
Atomization energy at 298.15 K (kcal/mol): -1884.843135719
Atomization enthalpy at 298.15 K (kcal/mol): -1895.512043737
Atomization free energy at 298.15 K (kcal/mol): -1743.977405363