Molecule SMILES: CC1CCCCCC1
Rotational constants A, B, C (GHz): 2.81181, 1.70502, 1.18139
Dipole moment mu (Debye): 0.0944
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2948
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.375
Electronic spatial extent r2 (Bohr^2): 1124.7006
Zero-point vibrational energy (Hartree): 0.226425
Internal energy at 0 K (Hartree): -314.296451
Internal energy at 298.15 K (Hartree): -314.287991
Enthalpy at 298.15 K (Hartree): -314.287047
Free energy at 298.15 K (Hartree): -314.328909
Heat capacity at 298.15 K (cal/mol K): 33.413
Atomization energy at 0 K (kcal/mol): -2207.518303663
Atomization energy at 298.15 K (kcal/mol): -2223.539863451
Atomization enthalpy at 298.15 K (kcal/mol): -2237.174379003
Atomization free energy at 298.15 K (kcal/mol): -2047.9013493691