Molecule SMILES: O=COC1CCCC1=O
Rotational constants A, B, C (GHz): 3.45778, 1.09149, 0.86957
Dipole moment mu (Debye): 5.7663
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1293.2188
Zero-point vibrational energy (Hartree): 0.135258
Internal energy at 0 K (Hartree): -459.016264
Internal energy at 298.15 K (Hartree): -459.007804
Enthalpy at 298.15 K (Hartree): -459.00686
Free energy at 298.15 K (Hartree): -459.050229
Heat capacity at 298.15 K (cal/mol K): 30.405
Atomization energy at 0 K (kcal/mol): -1719.1933098991
Atomization energy at 298.15 K (kcal/mol): -1728.9937454611
Atomization enthalpy at 298.15 K (kcal/mol): -1738.476661469
Atomization free energy at 298.15 K (kcal/mol): -1604.110669335