Molecule SMILES: CC1CC2OCC(=O)C12
Rotational constants A, B, C (GHz): 2.22415, 1.86981, 1.21552
Dipole moment mu (Debye): 2.0642
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1059.373
Zero-point vibrational energy (Hartree): 0.159384
Internal energy at 0 K (Hartree): -423.038795
Internal energy at 298.15 K (Hartree): -423.030657
Enthalpy at 298.15 K (Hartree): -423.029713
Free energy at 298.15 K (Hartree): -423.071821
Heat capacity at 298.15 K (cal/mol K): 31.06
Atomization energy at 0 K (kcal/mol): -1869.6649480271
Atomization energy at 298.15 K (kcal/mol): -1881.4451744841
Atomization enthalpy at 298.15 K (kcal/mol): -1892.1140825021
Atomization free energy at 298.15 K (kcal/mol): -1740.878138412