Molecule SMILES: CC1C2CC2(C)C11CC1
Rotational constants A, B, C (GHz): 1.99679, 1.74094, 1.29023
Dipole moment mu (Debye): 0.3065
Isotropic polarizability alpha (Bohr^3): 89.9
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1150.9694
Zero-point vibrational energy (Hartree): 0.204978
Internal energy at 0 K (Hartree): -351.122825
Internal energy at 298.15 K (Hartree): -351.113659
Enthalpy at 298.15 K (Hartree): -351.112715
Free energy at 298.15 K (Hartree): -351.155963
Heat capacity at 298.15 K (cal/mol K): 36.431
Atomization energy at 0 K (kcal/mol): -2195.060994995
Atomization energy at 298.15 K (kcal/mol): -2209.7516081941
Atomization enthalpy at 298.15 K (kcal/mol): -2222.792500232
Atomization free energy at 298.15 K (kcal/mol): -2040.114590188