Molecule SMILES: CC12CC1C(C2)C1CC1
Rotational constants A, B, C (GHz): 3.84133, 0.94632, 0.89384
Dipole moment mu (Debye): 0.3262
Isotropic polarizability alpha (Bohr^3): 90.88
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1443.345
Zero-point vibrational energy (Hartree): 0.205909
Internal energy at 0 K (Hartree): -351.120134
Internal energy at 298.15 K (Hartree): -351.111186
Enthalpy at 298.15 K (Hartree): -351.110242
Free energy at 298.15 K (Hartree): -351.153878
Heat capacity at 298.15 K (cal/mol K): 35.153
Atomization energy at 0 K (kcal/mol): -2193.3723682761
Atomization energy at 298.15 K (kcal/mol): -2208.1997784371
Atomization enthalpy at 298.15 K (kcal/mol): -2221.240670475
Atomization free energy at 298.15 K (kcal/mol): -2038.8062339231