Molecule SMILES: CC12CC(C)(C1)CC2
Rotational constants A, B, C (GHz): 3.73806, 1.75908, 1.51566
Dipole moment mu (Debye): 0.0346
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3641
Electronic spatial extent r2 (Bohr^2): 963.9624
Zero-point vibrational energy (Hartree): 0.201483
Internal energy at 0 K (Hartree): -313.081152
Internal energy at 298.15 K (Hartree): -313.073331
Enthalpy at 298.15 K (Hartree): -313.072387
Free energy at 298.15 K (Hartree): -313.112332
Heat capacity at 298.15 K (cal/mol K): 32.167
Atomization energy at 0 K (kcal/mol): -2072.758863386
Atomization energy at 298.15 K (kcal/mol): -2087.4042959371
Atomization enthalpy at 298.15 K (kcal/mol): -2099.852819479
Atomization free energy at 298.15 K (kcal/mol): -1925.710914362