Molecule SMILES: CC1C2C3CC3(C)C12
Rotational constants A, B, C (GHz): 3.28272, 2.0515, 1.61513
Dipole moment mu (Debye): 0.1491
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0959
HOMO-LUMO gap (Hartree): 0.3481
Electronic spatial extent r2 (Bohr^2): 895.5333
Zero-point vibrational energy (Hartree): 0.177503
Internal energy at 0 K (Hartree): -311.831876
Internal energy at 298.15 K (Hartree): -311.824209
Enthalpy at 298.15 K (Hartree): -311.823265
Free energy at 298.15 K (Hartree): -311.863158
Heat capacity at 298.15 K (cal/mol K): 30.606
Atomization energy at 0 K (kcal/mol): -1916.6785498161
Atomization energy at 298.15 K (kcal/mol): -1929.6435132651
Atomization enthalpy at 298.15 K (kcal/mol): -1940.906044797
Atomization free energy at 298.15 K (kcal/mol): -1783.065568482