Molecule SMILES: CC1C2CC(C)(C2)C1C
Rotational constants A, B, C (GHz): 2.33643, 1.6517, 1.21711
Dipole moment mu (Debye): 0.0936
Isotropic polarizability alpha (Bohr^3): 91.73
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3614
Electronic spatial extent r2 (Bohr^2): 1175.3943
Zero-point vibrational energy (Hartree): 0.230152
Internal energy at 0 K (Hartree): -352.362231
Internal energy at 298.15 K (Hartree): -352.353134
Enthalpy at 298.15 K (Hartree): -352.352189
Free energy at 298.15 K (Hartree): -352.394983
Heat capacity at 298.15 K (cal/mol K): 37.186
Atomization energy at 0 K (kcal/mol): -2344.9477947351
Atomization energy at 298.15 K (kcal/mol): -2361.4588115431
Atomization enthalpy at 298.15 K (kcal/mol): -2375.685068082
Atomization free energy at 298.15 K (kcal/mol): -2176.3882096821