Molecule SMILES: OC1C=CC2CC1C=C2
Rotational constants A, B, C (GHz): 2.65926, 1.81117, 1.51052
Dipole moment mu (Debye): 1.6442
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 952.0205
Zero-point vibrational energy (Hartree): 0.16257
Internal energy at 0 K (Hartree): -385.899474
Internal energy at 298.15 K (Hartree): -385.892408
Enthalpy at 298.15 K (Hartree): -385.891464
Free energy at 298.15 K (Hartree): -385.930481
Heat capacity at 298.15 K (cal/mol K): 29.724
Atomization energy at 0 K (kcal/mol): -1918.915619401
Atomization energy at 298.15 K (kcal/mol): -1931.3691630151
Atomization enthalpy at 298.15 K (kcal/mol): -1942.038071033
Atomization free energy at 298.15 K (kcal/mol): -1789.1178927871