Molecule SMILES: CCC1C2OC(=O)C12C
Rotational constants A, B, C (GHz): 2.51743, 1.27615, 1.07398
Dipole moment mu (Debye): 4.1361
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1230.6289
Zero-point vibrational energy (Hartree): 0.157679
Internal energy at 0 K (Hartree): -423.035512
Internal energy at 298.15 K (Hartree): -423.026328
Enthalpy at 298.15 K (Hartree): -423.025384
Free energy at 298.15 K (Hartree): -423.069762
Heat capacity at 298.15 K (cal/mol K): 33.501
Atomization energy at 0 K (kcal/mol): -1867.6048359801
Atomization energy at 298.15 K (kcal/mol): -1878.728688023
Atomization enthalpy at 298.15 K (kcal/mol): -1889.397596041
Atomization free energy at 298.15 K (kcal/mol): -1739.5860973811