Molecule SMILES: C1CC2C3C4CC3C24C1
Rotational constants A, B, C (GHz): 3.56624, 1.59101, 1.36378
Dipole moment mu (Debye): 0.3012
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3449
Electronic spatial extent r2 (Bohr^2): 1019.4131
Zero-point vibrational energy (Hartree): 0.185532
Internal energy at 0 K (Hartree): -349.876019
Internal energy at 298.15 K (Hartree): -349.869141
Enthalpy at 298.15 K (Hartree): -349.868196
Free energy at 298.15 K (Hartree): -349.907169
Heat capacity at 298.15 K (cal/mol K): 29.119
Atomization energy at 0 K (kcal/mol): -2040.530628655
Atomization energy at 298.15 K (kcal/mol): -2054.8798769581
Atomization enthalpy at 298.15 K (kcal/mol): -2066.734149477
Atomization free energy at 298.15 K (kcal/mol): -1897.7076977281