Molecule SMILES: CC1COCCC11CC1
Rotational constants A, B, C (GHz): 2.28934, 1.5806, 1.23395
Dipole moment mu (Debye): 1.1745
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1146.1121
Zero-point vibrational energy (Hartree): 0.207548
Internal energy at 0 K (Hartree): -388.292496
Internal energy at 298.15 K (Hartree): -388.283907
Enthalpy at 298.15 K (Hartree): -388.282963
Free energy at 298.15 K (Hartree): -388.325115
Heat capacity at 298.15 K (cal/mol K): 34.566
Atomization energy at 0 K (kcal/mol): -2164.8552217711
Atomization energy at 298.15 K (kcal/mol): -2179.907280154
Atomization enthalpy at 298.15 K (kcal/mol): -2192.948172192
Atomization free energy at 298.15 K (kcal/mol): -2009.327116121