Molecule SMILES: OCC1=CCC2CC2C1
Rotational constants A, B, C (GHz): 3.38735, 1.11315, 0.93848
Dipole moment mu (Debye): 1.4149
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1306.9129
Zero-point vibrational energy (Hartree): 0.183899
Internal energy at 0 K (Hartree): -387.090628
Internal energy at 298.15 K (Hartree): -387.08196
Enthalpy at 298.15 K (Hartree): -387.081015
Free energy at 298.15 K (Hartree): -387.124082
Heat capacity at 298.15 K (cal/mol K): 33.392
Atomization energy at 0 K (kcal/mol): -2038.523854873
Atomization energy at 298.15 K (kcal/mol): -2051.749234557
Atomization enthalpy at 298.15 K (kcal/mol): -2063.603507076
Atomization free energy at 298.15 K (kcal/mol): -1896.89068101