Molecule SMILES: CC1C2CC2(C)C1(C)C
Rotational constants A, B, C (GHz): 2.05113, 1.62913, 1.25678
Dipole moment mu (Debye): 0.2605
Isotropic polarizability alpha (Bohr^3): 92.29
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1200.1811
Zero-point vibrational energy (Hartree): 0.227387
Internal energy at 0 K (Hartree): -352.345321
Internal energy at 298.15 K (Hartree): -352.335191
Enthalpy at 298.15 K (Hartree): -352.334247
Free energy at 298.15 K (Hartree): -352.379002
Heat capacity at 298.15 K (cal/mol K): 40.085
Atomization energy at 0 K (kcal/mol): -2334.3366175451
Atomization energy at 298.15 K (kcal/mol): -2350.1994175561
Atomization enthalpy at 298.15 K (kcal/mol): -2364.426301604
Atomization free energy at 298.15 K (kcal/mol): -2166.3599883531