Molecule SMILES: CCC1C2CCC12
Rotational constants A, B, C (GHz): 5.11263, 1.85675, 1.79328
Dipole moment mu (Debye): 0.181
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 822.4858
Zero-point vibrational energy (Hartree): 0.17273
Internal energy at 0 K (Hartree): -273.757658
Internal energy at 298.15 K (Hartree): -273.750546
Enthalpy at 298.15 K (Hartree): -273.749602
Free energy at 298.15 K (Hartree): -273.788725
Heat capacity at 298.15 K (cal/mol K): 27.265
Atomization energy at 0 K (kcal/mol): -1773.954137802
Atomization energy at 298.15 K (kcal/mol): -1786.378188493
Atomization enthalpy at 298.15 K (kcal/mol): -1797.048351529
Atomization free energy at 298.15 K (kcal/mol): -1649.333360438