Molecule SMILES: CCC1CC2CCC12C
Rotational constants A, B, C (GHz): 2.5285, 1.18987, 1.05324
Dipole moment mu (Debye): 0.1485
Isotropic polarizability alpha (Bohr^3): 92.45
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 1346.1654
Zero-point vibrational energy (Hartree): 0.229016
Internal energy at 0 K (Hartree): -352.344037
Internal energy at 298.15 K (Hartree): -352.334366
Enthalpy at 298.15 K (Hartree): -352.333422
Free energy at 298.15 K (Hartree): -352.378497
Heat capacity at 298.15 K (cal/mol K): 37.504
Atomization energy at 0 K (kcal/mol): -2333.5308959891
Atomization energy at 298.15 K (kcal/mol): -2349.6817226311
Atomization enthalpy at 298.15 K (kcal/mol): -2363.908606679
Atomization free energy at 298.15 K (kcal/mol): -2166.043096308