Molecule SMILES: CC1C2(CC2)CC1(C)C
Rotational constants A, B, C (GHz): 2.44295, 1.29642, 1.14287
Dipole moment mu (Debye): 0.1803
Isotropic polarizability alpha (Bohr^3): 92.94
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1275.6478
Zero-point vibrational energy (Hartree): 0.227387
Internal energy at 0 K (Hartree): -352.346149
Internal energy at 298.15 K (Hartree): -352.336109
Enthalpy at 298.15 K (Hartree): -352.335165
Free energy at 298.15 K (Hartree): -352.38025
Heat capacity at 298.15 K (cal/mol K): 39.644
Atomization energy at 0 K (kcal/mol): -2334.8561949971
Atomization energy at 298.15 K (kcal/mol): -2350.7754708181
Atomization enthalpy at 298.15 K (kcal/mol): -2365.002354866
Atomization free energy at 298.15 K (kcal/mol): -2167.143119585