Molecule SMILES: CC(=O)C12CCC1C2O
Rotational constants A, B, C (GHz): 2.64938, 1.32616, 1.13081
Dipole moment mu (Debye): 2.5486
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1164.3069
Zero-point vibrational energy (Hartree): 0.157621
Internal energy at 0 K (Hartree): -423.017683
Internal energy at 298.15 K (Hartree): -423.008517
Enthalpy at 298.15 K (Hartree): -423.007573
Free energy at 298.15 K (Hartree): -423.051813
Heat capacity at 298.15 K (cal/mol K): 33.968
Atomization energy at 0 K (kcal/mol): -1856.416978019
Atomization energy at 298.15 K (kcal/mol): -1867.552125224
Atomization enthalpy at 298.15 K (kcal/mol): -1878.221033242
Atomization free energy at 298.15 K (kcal/mol): -1728.32293834