Molecule SMILES: C1CCCCCCC1
Rotational constants A, B, C (GHz): 2.24434, 2.1305, 1.29579
Dipole moment mu (Debye): 0.0427
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3625
Electronic spatial extent r2 (Bohr^2): 1064.7482
Zero-point vibrational energy (Hartree): 0.227422
Internal energy at 0 K (Hartree): -314.288168
Internal energy at 298.15 K (Hartree): -314.280069
Enthalpy at 298.15 K (Hartree): -314.279125
Free energy at 298.15 K (Hartree): -314.320104
Heat capacity at 298.15 K (cal/mol K): 32.614
Atomization energy at 0 K (kcal/mol): -2202.320646616
Atomization energy at 298.15 K (kcal/mol): -2218.5687371531
Atomization enthalpy at 298.15 K (kcal/mol): -2232.203252705
Atomization free energy at 298.15 K (kcal/mol): -2042.3761326241