Molecule SMILES: OC1CCCCC1C=O
Rotational constants A, B, C (GHz): 2.58477, 1.23181, 0.98671
Dipole moment mu (Debye): 3.7617
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1261.8983
Zero-point vibrational energy (Hartree): 0.183298
Internal energy at 0 K (Hartree): -424.25523
Internal energy at 298.15 K (Hartree): -424.246202
Enthalpy at 298.15 K (Hartree): -424.245258
Free energy at 298.15 K (Hartree): -424.289383
Heat capacity at 298.15 K (cal/mol K): 34.145
Atomization energy at 0 K (kcal/mol): -2005.1372385281
Atomization energy at 298.15 K (kcal/mol): -2018.1360874631
Atomization enthalpy at 298.15 K (kcal/mol): -2029.990987491
Atomization free energy at 298.15 K (kcal/mol): -1863.686669784