Molecule SMILES: C1C2CC34CC(C3)C4C12
Rotational constants A, B, C (GHz): 3.4066, 1.61972, 1.47377
Dipole moment mu (Debye): 0.3762
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3405
Electronic spatial extent r2 (Bohr^2): 986.5616
Zero-point vibrational energy (Hartree): 0.186519
Internal energy at 0 K (Hartree): -349.87561
Internal energy at 298.15 K (Hartree): -349.869095
Enthalpy at 298.15 K (Hartree): -349.868151
Free energy at 298.15 K (Hartree): -349.905921
Heat capacity at 298.15 K (cal/mol K): 29.069
Atomization energy at 0 K (kcal/mol): -2040.273977474
Atomization energy at 298.15 K (kcal/mol): -2054.8510115441
Atomization enthalpy at 298.15 K (kcal/mol): -2066.705911572
Atomization free energy at 298.15 K (kcal/mol): -1896.924566496