Molecule SMILES: CC1C2CCC3(CC3)C12
Rotational constants A, B, C (GHz): 2.5276, 1.4687, 1.27299
Dipole moment mu (Debye): 0.1692
Isotropic polarizability alpha (Bohr^3): 88.96
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1149.1902
Zero-point vibrational energy (Hartree): 0.207412
Internal energy at 0 K (Hartree): -351.145596
Internal energy at 298.15 K (Hartree): -351.136975
Enthalpy at 298.15 K (Hartree): -351.136031
Free energy at 298.15 K (Hartree): -351.178728
Heat capacity at 298.15 K (cal/mol K): 34.3
Atomization energy at 0 K (kcal/mol): -2209.3500024341
Atomization energy at 298.15 K (kcal/mol): -2224.3826080381
Atomization enthalpy at 298.15 K (kcal/mol): -2237.423500076
Atomization free energy at 298.15 K (kcal/mol): -2054.399832573