Molecule SMILES: O=CC1CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.31523, 1.31479, 1.24688
Dipole moment mu (Debye): 2.9668
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1073.5919
Zero-point vibrational energy (Hartree): 0.161714
Internal energy at 0 K (Hartree): -385.909164
Internal energy at 298.15 K (Hartree): -385.901919
Enthalpy at 298.15 K (Hartree): -385.900975
Free energy at 298.15 K (Hartree): -385.941088
Heat capacity at 298.15 K (cal/mol K): 29.086
Atomization energy at 0 K (kcal/mol): -1924.996181611
Atomization energy at 298.15 K (kcal/mol): -1937.337401114
Atomization enthalpy at 298.15 K (kcal/mol): -1948.006309132
Atomization free energy at 298.15 K (kcal/mol): -1795.77388075