Molecule SMILES: OC1CCC11CCC1=O
Rotational constants A, B, C (GHz): 2.40945, 1.39476, 1.23549
Dipole moment mu (Debye): 3.4682
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1119.4641
Zero-point vibrational energy (Hartree): 0.158441
Internal energy at 0 K (Hartree): -423.022666
Internal energy at 298.15 K (Hartree): -423.013969
Enthalpy at 298.15 K (Hartree): -423.013025
Free energy at 298.15 K (Hartree): -423.056696
Heat capacity at 298.15 K (cal/mol K): 32.737
Atomization energy at 0 K (kcal/mol): -1859.5438553661
Atomization energy at 298.15 K (kcal/mol): -1870.973304292
Atomization enthalpy at 298.15 K (kcal/mol): -1881.64221231
Atomization free energy at 298.15 K (kcal/mol): -1731.3870647871