Molecule SMILES: C1C2CC34CC3(CC4)C12
Rotational constants A, B, C (GHz): 3.20068, 1.6359, 1.50203
Dipole moment mu (Debye): 0.4775
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 990.1439
Zero-point vibrational energy (Hartree): 0.185437
Internal energy at 0 K (Hartree): -349.90886
Internal energy at 298.15 K (Hartree): -349.901856
Enthalpy at 298.15 K (Hartree): -349.900912
Free energy at 298.15 K (Hartree): -349.939656
Heat capacity at 298.15 K (cal/mol K): 30.328
Atomization energy at 0 K (kcal/mol): -2061.138651724
Atomization energy at 298.15 K (kcal/mol): -2075.4088338931
Atomization enthalpy at 298.15 K (kcal/mol): -2087.263733921
Atomization free energy at 298.15 K (kcal/mol): -1918.0935826111