Molecule SMILES: OCCC1=CC2CC2C1
Rotational constants A, B, C (GHz): 5.18877, 0.77713, 0.73183
Dipole moment mu (Debye): 1.4981
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1588.0913
Zero-point vibrational energy (Hartree): 0.18331
Internal energy at 0 K (Hartree): -387.085726
Internal energy at 298.15 K (Hartree): -387.076837
Enthalpy at 298.15 K (Hartree): -387.075892
Free energy at 298.15 K (Hartree): -387.119935
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -2035.4478057551
Atomization energy at 298.15 K (kcal/mol): -2048.5345059501
Atomization enthalpy at 298.15 K (kcal/mol): -2060.388778469
Atomization free energy at 298.15 K (kcal/mol): -1894.288401187