Molecule SMILES: CC12CC(C1)CCCC2
Rotational constants A, B, C (GHz): 2.50994, 1.56921, 1.204
Dipole moment mu (Debye): 0.1037
Isotropic polarizability alpha (Bohr^3): 91.54
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3549
Electronic spatial extent r2 (Bohr^2): 1175.5026
Zero-point vibrational energy (Hartree): 0.232397
Internal energy at 0 K (Hartree): -352.371566
Internal energy at 298.15 K (Hartree): -352.363287
Enthalpy at 298.15 K (Hartree): -352.362343
Free energy at 298.15 K (Hartree): -352.403461
Heat capacity at 298.15 K (cal/mol K): 35.067
Atomization energy at 0 K (kcal/mol): -2350.80559125
Atomization energy at 298.15 K (kcal/mol): -2367.8299104201
Atomization enthalpy at 298.15 K (kcal/mol): -2382.056794468
Atomization free energy at 298.15 K (kcal/mol): -2181.708230984