Molecule SMILES: OC1CCC11CC(=O)O1
Rotational constants A, B, C (GHz): 3.25685, 1.23583, 1.05952
Dipole moment mu (Debye): 4.9346
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1145.5147
Zero-point vibrational energy (Hartree): 0.135183
Internal energy at 0 K (Hartree): -458.980824
Internal energy at 298.15 K (Hartree): -458.972626
Enthalpy at 298.15 K (Hartree): -458.971682
Free energy at 298.15 K (Hartree): -459.013806
Heat capacity at 298.15 K (cal/mol K): 30.887
Atomization energy at 0 K (kcal/mol): -1696.9543909391
Atomization energy at 298.15 K (kcal/mol): -1706.919233859
Atomization enthalpy at 298.15 K (kcal/mol): -1716.402149867
Atomization free energy at 298.15 K (kcal/mol): -1581.254909028