Molecule SMILES: CC12CC(C1)C2(C)C
Rotational constants A, B, C (GHz): 2.57325, 1.98716, 1.88865
Dipole moment mu (Debye): 0.2161
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3609
Electronic spatial extent r2 (Bohr^2): 923.9935
Zero-point vibrational energy (Hartree): 0.199719
Internal energy at 0 K (Hartree): -313.028842
Internal energy at 298.15 K (Hartree): -313.020224
Enthalpy at 298.15 K (Hartree): -313.01928
Free energy at 298.15 K (Hartree): -313.061232
Heat capacity at 298.15 K (cal/mol K): 33.811
Atomization energy at 0 K (kcal/mol): -2039.933867596
Atomization energy at 298.15 K (kcal/mol): -2054.079175474
Atomization enthalpy at 298.15 K (kcal/mol): -2066.527699016
Atomization free energy at 298.15 K (kcal/mol): -1893.6452044621