Molecule SMILES: CC1=CCC=CC2CC12
Rotational constants A, B, C (GHz): 2.33994, 1.65102, 1.15337
Dipole moment mu (Debye): 0.4925
Isotropic polarizability alpha (Bohr^3): 89.69
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1152.3391
Zero-point vibrational energy (Hartree): 0.184299
Internal energy at 0 K (Hartree): -349.952833
Internal energy at 298.15 K (Hartree): -349.944467
Enthalpy at 298.15 K (Hartree): -349.943522
Free energy at 298.15 K (Hartree): -349.985802
Heat capacity at 298.15 K (cal/mol K): 33.129
Atomization energy at 0 K (kcal/mol): -2088.732104981
Atomization energy at 298.15 K (kcal/mol): -2102.1476198921
Atomization enthalpy at 298.15 K (kcal/mol): -2114.001892411
Atomization free energy at 298.15 K (kcal/mol): -1947.050612925