Molecule SMILES: OC12CCCC1CCC2
Rotational constants A, B, C (GHz): 2.46674, 1.60878, 1.24915
Dipole moment mu (Debye): 1.1826
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1123.0337
Zero-point vibrational energy (Hartree): 0.20868
Internal energy at 0 K (Hartree): -388.327857
Internal energy at 298.15 K (Hartree): -388.319636
Enthalpy at 298.15 K (Hartree): -388.318691
Free energy at 298.15 K (Hartree): -388.360619
Heat capacity at 298.15 K (cal/mol K): 33.732
Atomization energy at 0 K (kcal/mol): -2187.04456752
Atomization energy at 298.15 K (kcal/mol): -2202.3275492151
Atomization enthalpy at 298.15 K (kcal/mol): -2215.367813744
Atomization free energy at 298.15 K (kcal/mol): -2031.606195657