Molecule SMILES: OC12CC1CCCC2
Rotational constants A, B, C (GHz): 3.19636, 1.92208, 1.51965
Dipole moment mu (Debye): 1.2656
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 917.6069
Zero-point vibrational energy (Hartree): 0.179138
Internal energy at 0 K (Hartree): -349.00986
Internal energy at 298.15 K (Hartree): -349.002421
Enthalpy at 298.15 K (Hartree): -349.001476
Free energy at 298.15 K (Hartree): -349.040992
Heat capacity at 298.15 K (cal/mol K): 30.275
Atomization energy at 0 K (kcal/mol): -1891.689258909
Atomization energy at 298.15 K (kcal/mol): -1904.796666901
Atomization enthalpy at 298.15 K (kcal/mol): -1916.058570924
Atomization free energy at 298.15 K (kcal/mol): -1757.726127553