Molecule SMILES: CC1CCCCC1
Rotational constants A, B, C (GHz): 4.18988, 2.17139, 1.5773
Dipole moment mu (Debye): 0.083
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2876
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.374
Electronic spatial extent r2 (Bohr^2): 861.7683
Zero-point vibrational energy (Hartree): 0.197495
Internal energy at 0 K (Hartree): -275.020322
Internal energy at 298.15 K (Hartree): -275.013135
Enthalpy at 298.15 K (Hartree): -275.012191
Free energy at 298.15 K (Hartree): -275.050946
Heat capacity at 298.15 K (cal/mol K): 28.642
Atomization energy at 0 K (kcal/mol): -1938.435541864
Atomization energy at 298.15 K (kcal/mol): -1952.589634868
Atomization enthalpy at 298.15 K (kcal/mol): -1964.445789914
Atomization free energy at 298.15 K (kcal/mol): -1800.165816241