Molecule SMILES: OCC1CC11CC2CC12
Rotational constants A, B, C (GHz): 2.64756, 1.33416, 1.11551
Dipole moment mu (Debye): 1.2301
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1189.3272
Zero-point vibrational energy (Hartree): 0.182672
Internal energy at 0 K (Hartree): -387.03753
Internal energy at 298.15 K (Hartree): -387.028871
Enthalpy at 298.15 K (Hartree): -387.027927
Free energy at 298.15 K (Hartree): -387.070897
Heat capacity at 298.15 K (cal/mol K): 33.728
Atomization energy at 0 K (kcal/mol): -2005.2043819911
Atomization energy at 298.15 K (kcal/mol): -2018.435409256
Atomization enthalpy at 298.15 K (kcal/mol): -2030.290309284
Atomization free energy at 298.15 K (kcal/mol): -1863.516614845