Molecule SMILES: OCC1CC11CC(=O)C1
Rotational constants A, B, C (GHz): 2.88335, 1.08331, 0.91029
Dipole moment mu (Debye): 3.95
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1313.3632
Zero-point vibrational energy (Hartree): 0.157216
Internal energy at 0 K (Hartree): -423.012327
Internal energy at 298.15 K (Hartree): -423.003283
Enthalpy at 298.15 K (Hartree): -423.002339
Free energy at 298.15 K (Hartree): -423.046805
Heat capacity at 298.15 K (cal/mol K): 33.786
Atomization energy at 0 K (kcal/mol): -1853.0560398151
Atomization energy at 298.15 K (kcal/mol): -1864.267743118
Atomization enthalpy at 298.15 K (kcal/mol): -1874.936651136
Atomization free energy at 298.15 K (kcal/mol): -1725.180373268