Molecule SMILES: CC1(C)CCCC11CO1
Rotational constants A, B, C (GHz): 2.01927, 1.78923, 1.32467
Dipole moment mu (Debye): 1.6865
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1116.9635
Zero-point vibrational energy (Hartree): 0.205479
Internal energy at 0 K (Hartree): -388.295838
Internal energy at 298.15 K (Hartree): -388.286564
Enthalpy at 298.15 K (Hartree): -388.285619
Free energy at 298.15 K (Hartree): -388.329731
Heat capacity at 298.15 K (cal/mol K): 36.346
Atomization energy at 0 K (kcal/mol): -2166.9523568491
Atomization energy at 298.15 K (kcal/mol): -2181.5745715671
Atomization enthalpy at 298.15 K (kcal/mol): -2194.614836096
Atomization free energy at 298.15 K (kcal/mol): -2012.2236976651