Molecule SMILES: OCC12CC1CC=CC2
Rotational constants A, B, C (GHz): 3.17209, 1.25924, 1.04069
Dipole moment mu (Debye): 1.491
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1211.4239
Zero-point vibrational energy (Hartree): 0.183865
Internal energy at 0 K (Hartree): -387.090247
Internal energy at 298.15 K (Hartree): -387.081684
Enthalpy at 298.15 K (Hartree): -387.08074
Free energy at 298.15 K (Hartree): -387.123259
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -2038.284773944
Atomization energy at 298.15 K (kcal/mol): -2051.576042073
Atomization enthalpy at 298.15 K (kcal/mol): -2063.430942101
Atomization free energy at 298.15 K (kcal/mol): -1896.374241103