Molecule SMILES: C1C2CCC11CC=CC21
Rotational constants A, B, C (GHz): 3.36109, 1.67119, 1.43303
Dipole moment mu (Debye): 0.1687
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 989.6097
Zero-point vibrational energy (Hartree): 0.186912
Internal energy at 0 K (Hartree): -349.950698
Internal energy at 298.15 K (Hartree): -349.94412
Enthalpy at 298.15 K (Hartree): -349.943176
Free energy at 298.15 K (Hartree): -349.981067
Heat capacity at 298.15 K (cal/mol K): 29.043
Atomization energy at 0 K (kcal/mol): -2087.392373266
Atomization energy at 298.15 K (kcal/mol): -2101.9298742691
Atomization enthalpy at 298.15 K (kcal/mol): -2113.784774297
Atomization free energy at 298.15 K (kcal/mol): -1944.0793578101