Molecule SMILES: CC1C2CC3(CC3)C12
Rotational constants A, B, C (GHz): 3.63644, 1.77556, 1.54806
Dipole moment mu (Debye): 0.227
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0963
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 928.0795
Zero-point vibrational energy (Hartree): 0.177577
Internal energy at 0 K (Hartree): -311.826188
Internal energy at 298.15 K (Hartree): -311.818615
Enthalpy at 298.15 K (Hartree): -311.81767
Free energy at 298.15 K (Hartree): -311.857563
Heat capacity at 298.15 K (cal/mol K): 30.315
Atomization energy at 0 K (kcal/mol): -1913.109278624
Atomization energy at 298.15 K (kcal/mol): -1926.1332279191
Atomization enthalpy at 298.15 K (kcal/mol): -1937.395131942
Atomization free energy at 298.15 K (kcal/mol): -1779.5546556271