Molecule SMILES: OCC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.47687, 1.44762, 1.36991
Dipole moment mu (Debye): 1.2978
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 985.6934
Zero-point vibrational energy (Hartree): 0.179775
Internal energy at 0 K (Hartree): -348.989419
Internal energy at 298.15 K (Hartree): -348.982163
Enthalpy at 298.15 K (Hartree): -348.981219
Free energy at 298.15 K (Hartree): -349.020835
Heat capacity at 298.15 K (cal/mol K): 28.878
Atomization energy at 0 K (kcal/mol): -1878.86234744
Atomization energy at 298.15 K (kcal/mol): -1892.084589579
Atomization enthalpy at 298.15 K (kcal/mol): -1903.347121111
Atomization free energy at 298.15 K (kcal/mol): -1745.07742864