Molecule SMILES: CC1CC2C1C=CC2C
Rotational constants A, B, C (GHz): 3.16829, 1.27234, 1.03348
Dipole moment mu (Debye): 0.1151
Isotropic polarizability alpha (Bohr^3): 90.88
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1265.2768
Zero-point vibrational energy (Hartree): 0.206904
Internal energy at 0 K (Hartree): -351.165699
Internal energy at 298.15 K (Hartree): -351.156956
Enthalpy at 298.15 K (Hartree): -351.156012
Free energy at 298.15 K (Hartree): -351.198946
Heat capacity at 298.15 K (cal/mol K): 34.604
Atomization energy at 0 K (kcal/mol): -2221.9648158611
Atomization energy at 298.15 K (kcal/mol): -2236.9208653671
Atomization enthalpy at 298.15 K (kcal/mol): -2249.961757405
Atomization free energy at 298.15 K (kcal/mol): -2067.086809535