Molecule SMILES: CC1C2CC(C2)C1(C)C
Rotational constants A, B, C (GHz): 2.02967, 1.78048, 1.42031
Dipole moment mu (Debye): 0.0488
Isotropic polarizability alpha (Bohr^3): 91.28
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.364
Electronic spatial extent r2 (Bohr^2): 1122.4623
Zero-point vibrational energy (Hartree): 0.230283
Internal energy at 0 K (Hartree): -352.356047
Internal energy at 298.15 K (Hartree): -352.347086
Enthalpy at 298.15 K (Hartree): -352.346142
Free energy at 298.15 K (Hartree): -352.388567
Heat capacity at 298.15 K (cal/mol K): 37.012
Atomization energy at 0 K (kcal/mol): -2341.067279079
Atomization energy at 298.15 K (kcal/mol): -2357.6636371111
Atomization enthalpy at 298.15 K (kcal/mol): -2371.890521159
Atomization free energy at 298.15 K (kcal/mol): -2172.3621119381