Molecule SMILES: CC1CCCCCCC1
Rotational constants A, B, C (GHz): 2.04442, 1.35614, 0.95943
Dipole moment mu (Debye): 0.1311
Isotropic polarizability alpha (Bohr^3): 95.24
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3666
Electronic spatial extent r2 (Bohr^2): 1399.0678
Zero-point vibrational energy (Hartree): 0.255444
Internal energy at 0 K (Hartree): -353.577508
Internal energy at 298.15 K (Hartree): -353.568065
Enthalpy at 298.15 K (Hartree): -353.567121
Free energy at 298.15 K (Hartree): -353.611032
Heat capacity at 298.15 K (cal/mol K): 38.099
Atomization energy at 0 K (kcal/mol): -2479.6934298141
Atomization energy at 298.15 K (kcal/mol): -2497.7644339961
Atomization enthalpy at 298.15 K (kcal/mol): -2513.177310054
Atomization free energy at 298.15 K (kcal/mol): -2298.2473199371