Molecule SMILES: OC12CCC(C1)CCC2
Rotational constants A, B, C (GHz): 2.38789, 1.70115, 1.40785
Dipole moment mu (Debye): 1.3965
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1059.0813
Zero-point vibrational energy (Hartree): 0.209547
Internal energy at 0 K (Hartree): -388.328675
Internal energy at 298.15 K (Hartree): -388.320839
Enthalpy at 298.15 K (Hartree): -388.319895
Free energy at 298.15 K (Hartree): -388.360194
Heat capacity at 298.15 K (cal/mol K): 33.328
Atomization energy at 0 K (kcal/mol): -2187.557869882
Atomization energy at 298.15 K (kcal/mol): -2203.082442542
Atomization enthalpy at 298.15 K (kcal/mol): -2216.12333458
Atomization free energy at 298.15 K (kcal/mol): -2031.3395043321