Molecule SMILES: C1CC23CC=CC2CC13
Rotational constants A, B, C (GHz): 3.10707, 1.65133, 1.30899
Dipole moment mu (Debye): 0.153
Isotropic polarizability alpha (Bohr^3): 86.62
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1039.8222
Zero-point vibrational energy (Hartree): 0.185162
Internal energy at 0 K (Hartree): -349.944959
Internal energy at 298.15 K (Hartree): -349.937646
Enthalpy at 298.15 K (Hartree): -349.936702
Free energy at 298.15 K (Hartree): -349.976782
Heat capacity at 298.15 K (cal/mol K): 30.17
Atomization energy at 0 K (kcal/mol): -2083.791099115
Atomization energy at 298.15 K (kcal/mol): -2097.867381003
Atomization enthalpy at 298.15 K (kcal/mol): -2109.722281031
Atomization free energy at 298.15 K (kcal/mol): -1941.3904817451