Molecule SMILES: C1CCCCCCCC1
Rotational constants A, B, C (GHz): 1.68513, 1.68439, 0.96759
Dipole moment mu (Debye): 0.0004
Isotropic polarizability alpha (Bohr^3): 94.66
HOMO energy (Hartree): -0.2948
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3782
Electronic spatial extent r2 (Bohr^2): 1362.76
Zero-point vibrational energy (Hartree): 0.256285
Internal energy at 0 K (Hartree): -353.570421
Internal energy at 298.15 K (Hartree): -353.561255
Enthalpy at 298.15 K (Hartree): -353.560311
Free energy at 298.15 K (Hartree): -353.60358
Heat capacity at 298.15 K (cal/mol K): 37.439
Atomization energy at 0 K (kcal/mol): -2475.2462735311
Atomization energy at 298.15 K (kcal/mol): -2493.4910977061
Atomization enthalpy at 298.15 K (kcal/mol): -2508.903973764
Atomization free energy at 298.15 K (kcal/mol): -2293.5711228691