Molecule SMILES: CC1C2CC(C)(C)C12C
Rotational constants A, B, C (GHz): 2.08895, 1.52169, 1.29999
Dipole moment mu (Debye): 0.1936
Isotropic polarizability alpha (Bohr^3): 92.82
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1204.1869
Zero-point vibrational energy (Hartree): 0.227574
Internal energy at 0 K (Hartree): -352.341321
Internal energy at 298.15 K (Hartree): -352.331213
Enthalpy at 298.15 K (Hartree): -352.330269
Free energy at 298.15 K (Hartree): -352.375016
Heat capacity at 298.15 K (cal/mol K): 39.955
Atomization energy at 0 K (kcal/mol): -2331.826581545
Atomization energy at 298.15 K (kcal/mol): -2347.7031867541
Atomization enthalpy at 298.15 K (kcal/mol): -2361.930070802
Atomization free energy at 298.15 K (kcal/mol): -2163.8587374791