Molecule SMILES: CCC1C2C=CC1C=C2
Rotational constants A, B, C (GHz): 3.00289, 1.37339, 1.31251
Dipole moment mu (Debye): 0.0707
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1110.7027
Zero-point vibrational energy (Hartree): 0.184435
Internal energy at 0 K (Hartree): -349.946751
Internal energy at 298.15 K (Hartree): -349.938997
Enthalpy at 298.15 K (Hartree): -349.938053
Free energy at 298.15 K (Hartree): -349.978833
Heat capacity at 298.15 K (cal/mol K): 31.921
Atomization energy at 0 K (kcal/mol): -2084.915595243
Atomization energy at 298.15 K (kcal/mol): -2098.715145662
Atomization enthalpy at 298.15 K (kcal/mol): -2110.57004569
Atomization free energy at 298.15 K (kcal/mol): -1942.6775027041