Molecule SMILES: OC1CCCCC1=O
Rotational constants A, B, C (GHz): 2.97496, 2.02718, 1.3191
Dipole moment mu (Debye): 3.1549
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 936.337
Zero-point vibrational energy (Hartree): 0.155326
Internal energy at 0 K (Hartree): -384.983886
Internal energy at 298.15 K (Hartree): -384.976485
Enthalpy at 298.15 K (Hartree): -384.975541
Free energy at 298.15 K (Hartree): -385.015413
Heat capacity at 298.15 K (cal/mol K): 28.797
Atomization energy at 0 K (kcal/mol): -1739.057107294
Atomization energy at 298.15 K (kcal/mol): -1750.410627631
Atomization enthalpy at 298.15 K (kcal/mol): -1760.487167153
Atomization free energy at 298.15 K (kcal/mol): -1618.456780093