Molecule SMILES: CCC1CCC(=O)CC1
Rotational constants A, B, C (GHz): 3.6718, 0.92001, 0.78747
Dipole moment mu (Debye): 3.1032
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1513.6336
Zero-point vibrational energy (Hartree): 0.206739
Internal energy at 0 K (Hartree): -388.341634
Internal energy at 298.15 K (Hartree): -388.332306
Enthalpy at 298.15 K (Hartree): -388.331362
Free energy at 298.15 K (Hartree): -388.375968
Heat capacity at 298.15 K (cal/mol K): 35.532
Atomization energy at 0 K (kcal/mol): -2195.6897590131
Atomization energy at 298.15 K (kcal/mol): -2210.2780882451
Atomization enthalpy at 298.15 K (kcal/mol): -2223.318980283
Atomization free energy at 298.15 K (kcal/mol): -2041.2378312981