Molecule SMILES: CCC1OC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.51279, 1.3153, 0.97467
Dipole moment mu (Debye): 4.31
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1262.1298
Zero-point vibrational energy (Hartree): 0.158534
Internal energy at 0 K (Hartree): -423.050172
Internal energy at 298.15 K (Hartree): -423.041291
Enthalpy at 298.15 K (Hartree): -423.040347
Free energy at 298.15 K (Hartree): -423.084021
Heat capacity at 298.15 K (cal/mol K): 32.767
Atomization energy at 0 K (kcal/mol): -1876.80411792
Atomization energy at 298.15 K (kcal/mol): -1888.11810519
Atomization enthalpy at 298.15 K (kcal/mol): -1898.787013208
Atomization free energy at 298.15 K (kcal/mol): -1748.533748212