Molecule SMILES: CC12CC(C)(C1)C21CC1
Rotational constants A, B, C (GHz): 2.08968, 1.79286, 1.26803
Dipole moment mu (Debye): 0.117
Isotropic polarizability alpha (Bohr^3): 91.05
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3494
Electronic spatial extent r2 (Bohr^2): 1142.4231
Zero-point vibrational energy (Hartree): 0.204764
Internal energy at 0 K (Hartree): -351.104426
Internal energy at 298.15 K (Hartree): -351.095324
Enthalpy at 298.15 K (Hartree): -351.09438
Free energy at 298.15 K (Hartree): -351.137316
Heat capacity at 298.15 K (cal/mol K): 36.429
Atomization energy at 0 K (kcal/mol): -2183.515456904
Atomization energy at 298.15 K (kcal/mol): -2198.2462306791
Atomization enthalpy at 298.15 K (kcal/mol): -2211.287122717
Atomization free energy at 298.15 K (kcal/mol): -2028.4134298651