Molecule SMILES: OCC1C=CCCC=C1
Rotational constants A, B, C (GHz): 2.65171, 1.21514, 0.9697
Dipole moment mu (Debye): 1.6942
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1290.9286
Zero-point vibrational energy (Hartree): 0.184249
Internal energy at 0 K (Hartree): -387.090187
Internal energy at 298.15 K (Hartree): -387.081299
Enthalpy at 298.15 K (Hartree): -387.080355
Free energy at 298.15 K (Hartree): -387.124367
Heat capacity at 298.15 K (cal/mol K): 33.896
Atomization energy at 0 K (kcal/mol): -2038.2471234041
Atomization energy at 298.15 K (kcal/mol): -2051.3344511081
Atomization enthalpy at 298.15 K (kcal/mol): -2063.189351136
Atomization free energy at 298.15 K (kcal/mol): -1897.0695210751