Molecule SMILES: CC1C2CCC(C)CC12
Rotational constants A, B, C (GHz): 2.56824, 1.23466, 1.11899
Dipole moment mu (Debye): 0.1322
Isotropic polarizability alpha (Bohr^3): 91.96
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1290.9908
Zero-point vibrational energy (Hartree): 0.231112
Internal energy at 0 K (Hartree): -352.369028
Internal energy at 298.15 K (Hartree): -352.359778
Enthalpy at 298.15 K (Hartree): -352.358834
Free energy at 298.15 K (Hartree): -352.402519
Heat capacity at 298.15 K (cal/mol K): 36.669
Atomization energy at 0 K (kcal/mol): -2349.2129734081
Atomization energy at 298.15 K (kcal/mol): -2365.6279813391
Atomization enthalpy at 298.15 K (kcal/mol): -2379.854865387
Atomization free energy at 298.15 K (kcal/mol): -2181.117117506