Molecule SMILES: CCC1C2CC(C)CC12
Rotational constants A, B, C (GHz): 2.54396, 1.12646, 1.01169
Dipole moment mu (Debye): 0.1825
Isotropic polarizability alpha (Bohr^3): 92.08
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1385.1052
Zero-point vibrational energy (Hartree): 0.230248
Internal energy at 0 K (Hartree): -352.366055
Internal energy at 298.15 K (Hartree): -352.356578
Enthalpy at 298.15 K (Hartree): -352.355633
Free energy at 298.15 K (Hartree): -352.400533
Heat capacity at 298.15 K (cal/mol K): 36.936
Atomization energy at 0 K (kcal/mol): -2347.3473891511
Atomization energy at 298.15 K (kcal/mol): -2363.6199525391
Atomization enthalpy at 298.15 K (kcal/mol): -2377.846209078
Atomization free energy at 298.15 K (kcal/mol): -2179.8708846321