Molecule SMILES: O=C1CC2CC(C2)C=C1
Rotational constants A, B, C (GHz): 2.88643, 1.57292, 1.22075
Dipole moment mu (Debye): 3.6094
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1054.3791
Zero-point vibrational energy (Hartree): 0.16203
Internal energy at 0 K (Hartree): -385.909658
Internal energy at 298.15 K (Hartree): -385.902334
Enthalpy at 298.15 K (Hartree): -385.901389
Free energy at 298.15 K (Hartree): -385.941686
Heat capacity at 298.15 K (cal/mol K): 29.424
Atomization energy at 0 K (kcal/mol): -1925.306171057
Atomization energy at 298.15 K (kcal/mol): -1937.597817349
Atomization enthalpy at 298.15 K (kcal/mol): -1948.266097858
Atomization free energy at 298.15 K (kcal/mol): -1796.1491311321