Molecule SMILES: CC1CCCC2(C)OC12
Rotational constants A, B, C (GHz): 2.47929, 1.49483, 1.07365
Dipole moment mu (Debye): 1.7024
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1229.6364
Zero-point vibrational energy (Hartree): 0.20641
Internal energy at 0 K (Hartree): -388.309862
Internal energy at 298.15 K (Hartree): -388.300844
Enthalpy at 298.15 K (Hartree): -388.2999
Free energy at 298.15 K (Hartree): -388.342987
Heat capacity at 298.15 K (cal/mol K): 35.594
Atomization energy at 0 K (kcal/mol): -2175.7525430651
Atomization energy at 298.15 K (kcal/mol): -2190.5354000871
Atomization enthalpy at 298.15 K (kcal/mol): -2203.576292125
Atomization free energy at 298.15 K (kcal/mol): -2020.5419569691