Molecule SMILES: C1C2CCC12
Rotational constants A, B, C (GHz): 9.13872, 6.09542, 4.76786
Dipole moment mu (Debye): 0.2527
Isotropic polarizability alpha (Bohr^3): 48.92
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0987
HOMO-LUMO gap (Hartree): 0.3506
Electronic spatial extent r2 (Bohr^2): 350.7167
Zero-point vibrational energy (Hartree): 0.116089
Internal energy at 0 K (Hartree): -195.179738
Internal energy at 298.15 K (Hartree): -195.175335
Enthalpy at 298.15 K (Hartree): -195.174391
Free energy at 298.15 K (Hartree): -195.206606
Heat capacity at 298.15 K (cal/mol K): 16.868
Atomization energy at 0 K (kcal/mol): -1219.685478246
Atomization energy at 298.15 K (kcal/mol): -1228.476879336
Atomization enthalpy at 298.15 K (kcal/mol): -1235.59032136
Atomization free energy at 298.15 K (kcal/mol): -1137.425950945