Molecule SMILES: C1CCCCCC1
Rotational constants A, B, C (GHz): 3.10332, 2.83981, 1.69947
Dipole moment mu (Debye): 0.0016
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2965
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3757
Electronic spatial extent r2 (Bohr^2): 820.4532
Zero-point vibrational energy (Hartree): 0.198509
Internal energy at 0 K (Hartree): -275.007113
Internal energy at 298.15 K (Hartree): -275.000051
Enthalpy at 298.15 K (Hartree): -274.999107
Free energy at 298.15 K (Hartree): -275.037827
Heat capacity at 298.15 K (cal/mol K): 27.867
Atomization energy at 0 K (kcal/mol): -1930.146775483
Atomization energy at 298.15 K (kcal/mol): -1944.379307112
Atomization enthalpy at 298.15 K (kcal/mol): -1956.235462158
Atomization free energy at 298.15 K (kcal/mol): -1791.93352567