Molecule SMILES: CC1(C)C2CCC12C
Rotational constants A, B, C (GHz): 2.56707, 2.14407, 1.5743
Dipole moment mu (Debye): 0.2159
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 961.0775
Zero-point vibrational energy (Hartree): 0.199357
Internal energy at 0 K (Hartree): -313.053683
Internal energy at 298.15 K (Hartree): -313.04488
Enthalpy at 298.15 K (Hartree): -313.043936
Free energy at 298.15 K (Hartree): -313.085933
Heat capacity at 298.15 K (cal/mol K): 34.458
Atomization energy at 0 K (kcal/mol): -2055.521818665
Atomization energy at 298.15 K (kcal/mol): -2069.551037378
Atomization enthalpy at 298.15 K (kcal/mol): -2081.99956092
Atomization free energy at 298.15 K (kcal/mol): -1909.1453042711