Molecule SMILES: OC1CCC11OCC1=O
Rotational constants A, B, C (GHz): 2.53909, 1.43482, 1.28068
Dipole moment mu (Debye): 1.7817
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1060.4326
Zero-point vibrational energy (Hartree): 0.134669
Internal energy at 0 K (Hartree): -458.945453
Internal energy at 298.15 K (Hartree): -458.937238
Enthalpy at 298.15 K (Hartree): -458.936294
Free energy at 298.15 K (Hartree): -458.978543
Heat capacity at 298.15 K (cal/mol K): 30.852
Atomization energy at 0 K (kcal/mol): -1674.7587701001
Atomization energy at 298.15 K (kcal/mol): -1684.712945367
Atomization enthalpy at 298.15 K (kcal/mol): -1694.195861375
Atomization free energy at 298.15 K (kcal/mol): -1559.127059161