Molecule SMILES: CC12CC(C1)CC2(C)C
Rotational constants A, B, C (GHz): 2.08159, 1.75832, 1.47672
Dipole moment mu (Debye): 0.0767
Isotropic polarizability alpha (Bohr^3): 91.46
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3583
Electronic spatial extent r2 (Bohr^2): 1106.1638
Zero-point vibrational energy (Hartree): 0.229896
Internal energy at 0 K (Hartree): -352.362165
Internal energy at 298.15 K (Hartree): -352.353139
Enthalpy at 298.15 K (Hartree): -352.352195
Free energy at 298.15 K (Hartree): -352.394622
Heat capacity at 298.15 K (cal/mol K): 37.496
Atomization energy at 0 K (kcal/mol): -2344.906379141
Atomization energy at 298.15 K (kcal/mol): -2361.4619490881
Atomization enthalpy at 298.15 K (kcal/mol): -2375.688833136
Atomization free energy at 298.15 K (kcal/mol): -2176.1616789331