Molecule SMILES: CC1CC(C)=CC2CC12
Rotational constants A, B, C (GHz): 2.35898, 1.48969, 1.02332
Dipole moment mu (Debye): 0.2569
Isotropic polarizability alpha (Bohr^3): 92.05
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1266.8962
Zero-point vibrational energy (Hartree): 0.206915
Internal energy at 0 K (Hartree): -351.173867
Internal energy at 298.15 K (Hartree): -351.164971
Enthalpy at 298.15 K (Hartree): -351.164027
Free energy at 298.15 K (Hartree): -351.206886
Heat capacity at 298.15 K (cal/mol K): 35.428
Atomization energy at 0 K (kcal/mol): -2227.090309373
Atomization energy at 298.15 K (kcal/mol): -2241.9503500021
Atomization enthalpy at 298.15 K (kcal/mol): -2254.99124204
Atomization free energy at 298.15 K (kcal/mol): -2072.0692309951