Molecule SMILES: CC1C2CC1(C)CC=C2
Rotational constants A, B, C (GHz): 2.37809, 1.75035, 1.30741
Dipole moment mu (Debye): 0.2359
Isotropic polarizability alpha (Bohr^3): 89.67
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1099.6204
Zero-point vibrational energy (Hartree): 0.207057
Internal energy at 0 K (Hartree): -351.1643
Internal energy at 298.15 K (Hartree): -351.155887
Enthalpy at 298.15 K (Hartree): -351.154943
Free energy at 298.15 K (Hartree): -351.196292
Heat capacity at 298.15 K (cal/mol K): 34.849
Atomization energy at 0 K (kcal/mol): -2221.0869307701
Atomization energy at 298.15 K (kcal/mol): -2236.2500582461
Atomization enthalpy at 298.15 K (kcal/mol): -2249.290950284
Atomization free energy at 298.15 K (kcal/mol): -2065.4214006491