Molecule SMILES: CC1C(C)C2(CC2)C1C
Rotational constants A, B, C (GHz): 1.85048, 1.75514, 1.12306
Dipole moment mu (Debye): 0.2275
Isotropic polarizability alpha (Bohr^3): 92.28
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1247.2895
Zero-point vibrational energy (Hartree): 0.227844
Internal energy at 0 K (Hartree): -352.343387
Internal energy at 298.15 K (Hartree): -352.333312
Enthalpy at 298.15 K (Hartree): -352.332368
Free energy at 298.15 K (Hartree): -352.377656
Heat capacity at 298.15 K (cal/mol K): 39.309
Atomization energy at 0 K (kcal/mol): -2333.1230151391
Atomization energy at 298.15 K (kcal/mol): -2349.0203281451
Atomization enthalpy at 298.15 K (kcal/mol): -2363.247212193
Atomization free energy at 298.15 K (kcal/mol): -2165.5153612391