Molecule SMILES: C1CCCC(=O)CC1
Rotational constants A, B, C (GHz): 2.59029, 2.09563, 1.40857
Dipole moment mu (Debye): 2.8402
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 956.2836
Zero-point vibrational energy (Hartree): 0.179449
Internal energy at 0 K (Hartree): -349.042725
Internal energy at 298.15 K (Hartree): -349.034892
Enthalpy at 298.15 K (Hartree): -349.033947
Free energy at 298.15 K (Hartree): -349.075125
Heat capacity at 298.15 K (cal/mol K): 29.731
Atomization energy at 0 K (kcal/mol): -1912.3123421941
Atomization energy at 298.15 K (kcal/mol): -1925.17251164
Atomization enthalpy at 298.15 K (kcal/mol): -1936.434415663
Atomization free energy at 298.15 K (kcal/mol): -1779.14489225