Molecule SMILES: OC1CC2CC3CC2C13
Rotational constants A, B, C (GHz): 2.93468, 1.70075, 1.56025
Dipole moment mu (Debye): 1.3151
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 966.3491
Zero-point vibrational energy (Hartree): 0.186974
Internal energy at 0 K (Hartree): -387.089046
Internal energy at 298.15 K (Hartree): -387.082181
Enthalpy at 298.15 K (Hartree): -387.081237
Free energy at 298.15 K (Hartree): -387.119836
Heat capacity at 298.15 K (cal/mol K): 29.617
Atomization energy at 0 K (kcal/mol): -2037.531135635
Atomization energy at 298.15 K (kcal/mol): -2051.887914046
Atomization enthalpy at 298.15 K (kcal/mol): -2063.742814074
Atomization free energy at 298.15 K (kcal/mol): -1894.226277796