Molecule SMILES: CC1=CCCOCC=C1
Rotational constants A, B, C (GHz): 2.6105, 1.37432, 1.02346
Dipole moment mu (Debye): 1.3219
Isotropic polarizability alpha (Bohr^3): 88.38
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1235.1809
Zero-point vibrational energy (Hartree): 0.18377
Internal energy at 0 K (Hartree): -387.094234
Internal energy at 298.15 K (Hartree): -387.085608
Enthalpy at 298.15 K (Hartree): -387.084664
Free energy at 298.15 K (Hartree): -387.127091
Heat capacity at 298.15 K (cal/mol K): 33.648
Atomization energy at 0 K (kcal/mol): -2040.786652327
Atomization energy at 298.15 K (kcal/mol): -2054.0383873891
Atomization enthalpy at 298.15 K (kcal/mol): -2065.893287417
Atomization free energy at 298.15 K (kcal/mol): -1898.7788555911