Molecule SMILES: C1C2CC3(CCC3)C12
Rotational constants A, B, C (GHz): 4.37646, 1.65862, 1.54209
Dipole moment mu (Debye): 0.2208
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3376
Electronic spatial extent r2 (Bohr^2): 922.9812
Zero-point vibrational energy (Hartree): 0.17855
Internal energy at 0 K (Hartree): -311.829213
Internal energy at 298.15 K (Hartree): -311.822135
Enthalpy at 298.15 K (Hartree): -311.821191
Free energy at 298.15 K (Hartree): -311.86028
Heat capacity at 298.15 K (cal/mol K): 28.667
Atomization energy at 0 K (kcal/mol): -1915.007493349
Atomization energy at 298.15 K (kcal/mol): -1928.3420595991
Atomization enthalpy at 298.15 K (kcal/mol): -1939.604591131
Atomization free energy at 298.15 K (kcal/mol): -1781.25959758