Molecule SMILES: CC1CC2C(C)CC12
Rotational constants A, B, C (GHz): 3.59664, 1.51291, 1.44123
Dipole moment mu (Debye): 0.1577
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 1029.3339
Zero-point vibrational energy (Hartree): 0.200983
Internal energy at 0 K (Hartree): -313.052059
Internal energy at 298.15 K (Hartree): -313.043892
Enthalpy at 298.15 K (Hartree): -313.042948
Free energy at 298.15 K (Hartree): -313.084267
Heat capacity at 298.15 K (cal/mol K): 32.203
Atomization energy at 0 K (kcal/mol): -2054.502744049
Atomization energy at 298.15 K (kcal/mol): -2068.9310584861
Atomization enthalpy at 298.15 K (kcal/mol): -2081.379582028
Atomization free energy at 298.15 K (kcal/mol): -1908.0998742771