Molecule SMILES: CC1=CC2(C)CC2CC1
Rotational constants A, B, C (GHz): 2.56745, 1.40723, 1.05964
Dipole moment mu (Debye): 0.2862
Isotropic polarizability alpha (Bohr^3): 92.68
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1256.9907
Zero-point vibrational energy (Hartree): 0.206646
Internal energy at 0 K (Hartree): -351.176278
Internal energy at 298.15 K (Hartree): -351.16733
Enthalpy at 298.15 K (Hartree): -351.166386
Free energy at 298.15 K (Hartree): -351.209153
Heat capacity at 298.15 K (cal/mol K): 35.784
Atomization energy at 0 K (kcal/mol): -2228.6032335721
Atomization energy at 298.15 K (kcal/mol): -2243.4306437331
Atomization enthalpy at 298.15 K (kcal/mol): -2256.471535771
Atomization free energy at 298.15 K (kcal/mol): -2073.4917938981