Molecule SMILES: C1C2CC3CC3CC12
Rotational constants A, B, C (GHz): 4.00805, 1.91233, 1.51826
Dipole moment mu (Debye): 0.2751
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3414
Electronic spatial extent r2 (Bohr^2): 893.266
Zero-point vibrational energy (Hartree): 0.18064
Internal energy at 0 K (Hartree): -311.854164
Internal energy at 298.15 K (Hartree): -311.847581
Enthalpy at 298.15 K (Hartree): -311.846637
Free energy at 298.15 K (Hartree): -311.884447
Heat capacity at 298.15 K (cal/mol K): 27.869
Atomization energy at 0 K (kcal/mol): -1930.6644704081
Atomization energy at 298.15 K (kcal/mol): -1944.3096536131
Atomization enthalpy at 298.15 K (kcal/mol): -1955.572185145
Atomization free energy at 298.15 K (kcal/mol): -1796.4246075831